#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wqr s VAL 2 N 0.00 4.02 0.59 3.15 1.01 -1.26 -1.21 120.40 126.70 1wqr s VAL 2 Ca 0.00 -1.24 -0.17 0.00 0.00 0.00 0.00 61.98 60.56 1wqr s VAL 2 Cb 0.00 -3.37 -0.04 0.00 0.00 0.00 0.00 36.38 32.98 1wqr s VAL 2 CO 0.00 -0.33 1.11 -0.36 0.00 0.00 0.00 175.10 175.51 1wqr s PHE 3 N 1.42 2.70 0.28 5.22 0.40 -0.51 -5.01 117.98 122.49 1wqr s PHE 3 Ca 0.01 1.55 -0.08 0.00 -0.60 0.00 0.00 56.93 57.81 1wqr s PHE 3 Cb -0.21 -3.20 -0.06 0.00 0.51 0.00 0.00 43.02 40.06 1wqr s PHE 3 CO 0.03 -1.53 0.59 -1.21 0.70 0.00 0.00 175.22 173.80 1wqr s GLU 4 N -3.67 3.73 0.07 0.44 2.02 -1.26 -4.87 118.70 115.15 1wqr s GLU 4 Ca 0.69 0.20 -0.16 0.00 0.02 0.00 0.00 54.97 55.72 1wqr s GLU 4 Cb -0.21 -2.60 -0.05 0.00 0.10 0.00 0.00 34.13 31.36 1wqr s GLU 4 CO 0.33 0.21 1.27 -0.09 0.02 0.00 0.00 175.26 177.01 1wqr h ARG 5 N 1.97 -0.19 -0.12 1.61 2.43 -1.96 -1.54 114.38 116.58 1wqr h ARG 5 Ca -0.47 0.01 -0.05 0.00 -0.81 0.00 0.00 59.98 58.66 1wqr h ARG 5 Cb 1.18 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 1wqr h ARG 5 CO 0.67 -0.12 -0.15 0.00 -1.51 0.00 0.00 179.97 178.85 1wqr h GLU 7 N 0.18 0.28 -0.56 0.00 4.81 -1.87 -1.00 114.58 116.43 1wqr h GLU 7 Ca 0.04 -0.02 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 1wqr h GLU 7 Cb 0.39 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.68 1wqr h GLU 7 CO 0.02 0.19 0.23 1.25 -0.73 0.00 0.00 179.01 179.97 1wqr h LEU 8 N 0.29 0.76 -0.30 1.64 5.85 -0.82 -1.89 115.31 120.84 1wqr h LEU 8 Ca 0.09 -0.16 0.05 0.00 0.84 0.00 0.00 57.88 58.69 1wqr h LEU 8 Cb -0.02 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 40.77 1wqr h LEU 8 CO -0.03 0.72 0.02 0.00 -0.34 0.00 0.00 178.44 178.81 1wqr h ALA 9 N 1.08 0.28 -0.59 1.25 0.00 -0.78 -0.43 119.26 120.06 1wqr h ALA 9 Ca 0.19 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.12 1wqr h ALA 9 Cb 0.19 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.06 1wqr h ALA 9 CO -0.02 -0.39 0.16 0.00 0.00 0.00 0.00 179.25 179.01 1wqr h ARG 10 N 0.12 0.91 -0.15 0.00 3.08 -1.05 -2.03 114.38 115.25 1wqr h ARG 10 Ca 0.14 -0.18 -0.01 0.00 0.07 0.00 0.00 59.98 59.99 1wqr h ARG 10 Cb 0.17 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 1wqr h ARG 10 CO -0.22 0.80 0.04 1.15 -1.07 0.00 0.00 179.97 180.67 1wqr h THR 11 N 0.87 1.20 -0.91 2.04 2.02 -0.55 -2.30 112.91 115.28 1wqr h THR 11 Ca 0.19 -0.63 -0.01 0.00 0.77 0.00 0.00 66.41 66.73 1wqr h THR 11 Cb 0.29 1.33 -0.04 0.00 -1.74 0.00 0.00 68.15 67.99 1wqr h THR 11 CO -0.00 0.19 0.52 -0.07 0.37 0.00 0.00 175.52 176.52 1wqr h LEU 12 N 0.05 1.12 -0.68 2.58 3.38 -0.97 -1.69 115.31 119.10 1wqr h LEU 12 Ca 0.05 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 1wqr h LEU 12 Cb 0.26 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 1wqr h LEU 12 CO 0.00 0.88 0.37 0.50 0.09 0.00 0.00 178.44 180.29 1wqr h LYS 13 N 1.27 0.95 -0.14 1.13 3.64 -1.21 -1.77 116.57 120.44 1wqr h LYS 13 Ca 0.32 -0.11 -0.06 0.00 -1.27 0.00 0.00 60.65 59.53 1wqr h LYS 13 Cb -0.01 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 31.62 1wqr h LYS 13 CO -0.06 0.71 -0.18 -0.09 -2.27 0.00 0.00 179.45 177.57 1wqr h ARG 14 N 0.93 0.23 -0.03 1.90 2.43 -0.85 -1.81 114.38 117.18 1wqr h ARG 14 Ca 0.24 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.35 1wqr h ARG 14 Cb 0.04 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.56 1wqr h ARG 14 CO -0.04 0.41 0.00 1.28 -1.51 0.00 0.00 179.97 180.11 1wqr n LEU 15 N -4.23 0.40 -0.11 3.80 4.77 -0.69 -4.91 117.00 116.02 1wqr n LEU 15 Ca -0.01 -0.16 -0.01 0.00 -0.03 0.00 0.00 56.01 55.80 1wqr n LEU 15 Cb 0.30 -0.02 -0.00 0.00 -2.33 0.00 0.00 43.42 41.37 1wqr n LEU 15 CO 0.38 0.08 -0.01 0.61 -1.33 0.00 0.00 177.39 177.13 1wqr n GLY 16 N 0.90 0.38 0.16 -0.72 0.00 -0.68 -4.98 105.19 100.25 1wqr n GLY 16 Ca 0.16 -0.85 0.12 0.00 0.00 0.00 0.00 46.02 45.45 1wqr n GLY 16 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1wqr h MET 17 N -0.01 0.00 -6.24 1.61 2.86 -1.51 -3.40 114.93 108.24 1wqr h MET 17 Ca -0.02 0.00 -0.58 0.00 -2.06 0.00 0.00 59.70 57.05 1wqr h MET 17 Cb 1.01 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.65 1wqr h MET 17 CO 0.02 0.00 1.30 0.34 1.06 0.00 0.00 176.91 179.63 1wqr s ASP 18 N -5.70 5.84 0.00 1.22 2.15 -1.26 -2.12 116.67 116.81 1wqr s ASP 18 Ca 0.03 1.37 0.00 0.00 0.43 0.00 0.00 52.55 54.37 1wqr s ASP 18 Cb 0.08 -2.52 0.00 0.00 -0.30 0.00 0.00 42.92 40.17 1wqr s ASP 18 CO 0.74 -1.74 0.00 0.61 -0.17 0.00 0.00 175.17 174.61 1wqr n GLY 19 N 5.46 0.71 3.66 2.66 0.00 0.60 -4.88 105.19 113.40 1wqr n GLY 19 Ca 0.24 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.82 1wqr n GLY 19 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1wqr n TYR 20 N -2.51 2.42 -3.31 1.61 9.36 -0.90 -0.71 117.16 123.13 1wqr n TYR 20 Ca 0.00 -0.28 -0.24 0.00 3.32 0.00 0.00 57.90 60.71 1wqr n TYR 20 Cb 0.00 -2.77 0.02 0.00 -0.63 0.00 0.00 39.34 35.96 1wqr n TYR 20 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1wqr n ARG 21 N 7.49 -4.41 -1.00 2.98 5.12 -1.26 -1.27 116.66 124.32 1wqr n ARG 21 Ca 0.22 0.67 0.00 0.00 -1.93 0.00 0.00 57.85 56.81 1wqr n ARG 21 Cb 0.39 -5.47 0.00 0.00 -1.16 0.00 0.00 32.46 26.21 1wqr n ARG 21 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wqr n GLY 22 N -1.40 0.50 3.51 -0.13 0.00 0.11 -5.01 105.19 102.77 1wqr n GLY 22 Ca -0.04 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.57 1wqr n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wqr s ILE 23 N -2.02 5.18 0.75 -0.61 1.01 -0.40 -4.90 121.20 120.21 1wqr s ILE 23 Ca 0.00 -0.30 -0.13 0.00 0.00 0.00 0.00 60.65 60.22 1wqr s ILE 23 Cb 0.00 -3.68 0.05 0.00 0.01 0.00 0.00 42.46 38.84 1wqr s ILE 23 CO 0.00 -0.03 1.15 -0.94 0.00 0.00 0.00 174.94 175.11 1wqr s SER 24 N 1.70 4.27 0.23 3.58 1.04 -1.26 -0.29 113.70 122.97 1wqr s SER 24 Ca 0.06 2.12 -0.06 0.00 0.48 0.00 0.00 55.95 58.54 1wqr s SER 24 Cb -0.18 -2.56 0.32 0.00 0.10 0.00 0.00 66.02 63.70 1wqr s SER 24 CO 0.10 -2.20 1.83 0.25 0.98 0.00 0.00 173.24 174.19 1wqr h LEU 25 N -0.66 0.70 -2.10 2.42 5.85 -1.90 -1.76 115.31 117.86 1wqr h LEU 25 Ca -0.46 0.03 0.04 0.00 0.84 0.00 0.00 57.88 58.33 1wqr h LEU 25 Cb 1.26 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 42.18 1wqr h LEU 25 CO 0.50 0.44 0.10 0.00 -0.34 0.00 0.00 178.44 179.13 1wqr h ALA 26 N 1.40 2.00 -0.12 1.25 0.00 -1.91 -0.89 119.26 120.99 1wqr h ALA 26 Ca 0.36 -0.00 -0.21 0.00 0.00 0.00 0.00 54.91 55.05 1wqr h ALA 26 Cb 0.22 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1wqr h ALA 26 CO -0.19 -0.16 -0.76 -0.91 0.00 0.00 0.00 179.25 177.23 1wqr h ASN 27 N 0.00 0.75 -0.51 0.00 2.35 -1.65 -1.09 115.58 115.43 1wqr h ASN 27 Ca 0.06 -0.50 -0.11 0.00 -0.55 0.00 0.00 56.30 55.20 1wqr h ASN 27 Cb 0.25 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.38 1wqr h ASN 27 CO -0.00 1.27 -0.12 -0.50 -1.65 0.00 0.00 177.43 176.43 1wqr h TRP 28 N 0.43 1.12 -0.46 1.19 4.06 -1.14 -1.32 115.95 119.84 1wqr h TRP 28 Ca -0.04 -0.23 -0.04 0.00 2.06 0.00 0.00 58.89 60.63 1wqr h TRP 28 Cb 1.37 -0.28 -0.02 0.00 -1.00 0.00 0.00 29.16 29.23 1wqr h TRP 28 CO 0.07 1.05 0.12 0.52 -3.56 0.00 0.00 178.44 176.63 1wqr h MET 29 N 0.89 0.73 -0.56 0.49 2.86 -1.13 -0.92 114.93 117.30 1wqr h MET 29 Ca 0.14 -0.17 -0.01 0.00 -2.06 0.00 0.00 59.70 57.60 1wqr h MET 29 Cb 0.68 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 32.21 1wqr h MET 29 CO 0.05 0.72 0.32 0.00 1.06 0.00 0.00 176.91 179.07 1wqr h LEU 31 N 0.76 -0.13 -0.94 0.00 5.85 -0.96 -2.45 115.31 117.43 1wqr h LEU 31 Ca 0.20 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 1wqr h LEU 31 Cb 0.02 0.04 -0.05 0.00 0.37 0.00 0.00 40.66 41.04 1wqr h LEU 31 CO -0.03 -0.09 0.56 0.00 -0.34 0.00 0.00 178.44 178.54 1wqr h ALA 32 N 0.78 1.20 0.16 1.25 0.00 -1.06 -0.58 119.26 121.01 1wqr h ALA 32 Ca -0.01 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 54.80 1wqr h ALA 32 Cb 0.11 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.50 1wqr h ALA 32 CO 0.01 0.67 -0.18 -0.22 0.00 0.00 0.00 179.25 179.53 1wqr h LYS 33 N 1.31 -0.37 -0.00 0.00 1.63 -1.08 -1.25 116.57 116.81 1wqr h LYS 33 Ca 0.34 0.03 -0.17 0.00 -0.85 0.00 0.00 60.65 59.99 1wqr h LYS 33 Cb -0.04 0.08 -0.02 0.00 -0.60 0.00 0.00 32.23 31.65 1wqr h LYS 33 CO -0.06 -0.25 -0.80 -1.49 -3.45 0.00 0.00 179.45 173.40 1wqr h TRP 34 N -0.39 0.04 -0.04 1.91 4.06 -1.39 -0.02 115.95 120.13 1wqr h TRP 34 Ca 0.01 -0.02 -0.08 0.00 2.06 0.00 0.00 58.89 60.85 1wqr h TRP 34 Cb 0.38 -0.01 0.00 0.00 -1.00 0.00 0.00 29.16 28.54 1wqr h TRP 34 CO -0.15 0.82 -0.30 0.93 -3.56 0.00 0.00 178.44 176.18 1wqr h GLU 35 N 0.02 0.27 0.00 0.49 4.39 -1.05 -3.42 114.58 115.28 1wqr h GLU 35 Ca -0.01 -0.24 0.00 0.00 0.34 0.00 0.00 59.36 59.45 1wqr h GLU 35 Cb 1.42 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 30.12 1wqr h GLU 35 CO 0.11 0.91 0.00 -1.13 -1.16 0.00 0.00 179.01 177.73 1wqr n SER 36 N -4.46 0.13 -1.08 1.42 3.41 -0.51 -4.84 113.62 107.70 1wqr n SER 36 Ca -0.09 -0.49 -0.09 0.00 -0.26 0.00 0.00 58.87 57.95 1wqr n SER 36 Cb 0.50 0.22 -0.00 0.00 -0.26 0.00 0.00 64.21 64.67 1wqr n SER 36 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1wqr n GLY 37 N 0.22 0.04 2.34 5.00 0.00 -0.02 -2.77 105.19 109.99 1wqr n GLY 37 Ca 0.00 -0.50 -0.17 0.00 0.00 0.00 0.00 46.02 45.36 1wqr n GLY 37 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1wqr n TYR 38 N -3.96 -0.71 -3.65 1.61 4.01 -1.17 -4.78 117.16 108.50 1wqr n TYR 38 Ca -0.09 0.00 -0.39 0.00 -0.16 0.00 0.00 57.90 57.26 1wqr n TYR 38 Cb 0.57 -3.35 -0.12 0.00 -0.31 0.00 0.00 39.34 36.14 1wqr n TYR 38 CO 0.00 0.00 0.00 1.21 -0.46 0.00 0.00 176.86 177.61 1wqr s ASN 39 N -2.30 5.56 0.54 7.72 2.47 -1.11 -1.42 114.94 126.39 1wqr s ASN 39 Ca 0.00 -0.61 0.33 0.00 0.42 0.00 0.00 52.86 53.00 1wqr s ASN 39 Cb 0.00 -2.00 1.38 0.00 -1.45 0.00 0.00 41.25 39.18 1wqr s ASN 39 CO 0.00 -0.22 1.99 0.71 -3.72 0.00 0.00 177.10 175.86 1wqr h THR 40 N 5.71 0.12 -0.73 -5.21 1.35 -1.49 -3.10 112.91 109.55 1wqr h THR 40 Ca -0.31 -0.57 0.00 0.00 -0.55 0.00 0.00 66.41 64.98 1wqr h THR 40 Cb 1.14 1.50 0.00 0.00 -1.73 0.00 0.00 68.15 69.06 1wqr h THR 40 CO 0.62 0.04 0.00 -2.11 -0.25 0.00 0.00 175.52 173.82 1wqr n ARG 41 N -3.17 2.74 -1.99 4.72 1.85 -1.26 -3.99 116.66 115.56 1wqr n ARG 41 Ca 0.00 -2.65 -0.42 0.00 -1.00 0.00 0.00 57.85 53.79 1wqr n ARG 41 Cb 0.30 -1.58 -0.03 0.00 -1.05 0.00 0.00 32.46 30.10 1wqr n ARG 41 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1wqr s ALA 42 N -1.05 3.73 0.02 2.89 0.00 -1.17 -4.80 121.76 121.37 1wqr s ALA 42 Ca 0.49 1.31 0.04 0.00 0.00 0.00 0.00 51.96 53.80 1wqr s ALA 42 Cb 0.26 -3.60 -0.02 0.00 0.00 0.00 0.00 23.12 19.76 1wqr s ALA 42 CO 0.33 -0.74 -0.13 0.95 0.00 0.00 0.00 175.76 176.17 1wqr s THR 43 N 1.08 1.04 -0.15 0.00 -4.23 -1.26 -0.29 115.64 111.83 1wqr s THR 43 Ca 0.68 -0.78 -0.05 0.00 -1.18 0.00 0.00 61.69 60.37 1wqr s THR 43 Cb -0.42 -0.91 0.06 0.00 1.34 0.00 0.00 72.50 72.57 1wqr s THR 43 CO 0.31 0.13 0.09 0.21 -0.54 0.00 0.00 174.62 174.83 1wqr s ASN 44 N -0.74 2.12 0.05 3.99 2.47 -0.35 -4.97 114.94 117.50 1wqr s ASN 44 Ca 0.03 -0.49 -0.28 0.00 0.42 0.00 0.00 52.86 52.54 1wqr s ASN 44 Cb -0.06 -0.19 -0.05 0.00 -1.45 0.00 0.00 41.25 39.50 1wqr s ASN 44 CO 0.00 -0.33 0.89 -0.47 -3.72 0.00 0.00 177.10 173.47 1wqr s TYR 45 N 2.16 3.73 -0.61 0.43 5.04 -1.26 -0.71 117.35 126.12 1wqr s TYR 45 Ca 0.03 1.64 -0.09 0.00 -2.44 0.00 0.00 57.07 56.21 1wqr s TYR 45 Cb -0.15 -2.99 0.16 0.00 0.35 0.00 0.00 41.96 39.32 1wqr s TYR 45 CO -0.08 0.15 0.49 -0.80 -1.34 0.00 0.00 175.55 173.96 1wqr s ASN 46 N 0.34 5.88 0.39 4.32 0.01 0.23 -4.93 114.94 121.18 1wqr s ASN 46 Ca 0.45 -2.35 0.15 0.00 -0.71 0.00 0.00 52.86 50.40 1wqr s ASN 46 Cb -0.21 -2.03 1.00 0.00 0.41 0.00 0.00 41.25 40.42 1wqr s ASN 46 CO 0.27 -0.59 1.83 0.00 -1.51 0.00 0.00 177.10 177.09 1wqr h ALA 47 N 7.93 2.09 -0.62 0.60 0.00 -1.95 -0.76 119.26 126.55 1wqr h ALA 47 Ca -0.08 0.04 0.03 0.00 0.00 0.00 0.00 54.91 54.89 1wqr h ALA 47 Cb 1.03 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.76 1wqr h ALA 47 CO 0.81 -0.41 0.41 0.78 0.00 0.00 0.00 179.25 180.84 1wqr h GLY 48 N 0.49 0.83 0.00 0.00 0.00 -1.95 -3.28 103.07 99.17 1wqr h GLY 48 Ca 0.51 -0.29 0.00 0.00 0.00 0.00 0.00 47.33 47.55 1wqr h GLY 48 CO -0.24 0.25 0.00 2.09 0.00 0.00 0.00 176.54 178.65 1wqr n ASP 49 N -4.46 0.92 -0.94 0.19 5.75 -1.04 -5.03 116.55 111.94 1wqr n ASP 49 Ca 0.07 -1.37 -0.12 0.00 -0.01 0.00 0.00 54.79 53.36 1wqr n ASP 49 Cb 0.13 0.00 -0.05 0.00 -1.03 0.00 0.00 41.12 40.17 1wqr n ASP 49 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1wqr n ARG 50 N -0.19 -1.02 -3.55 0.11 1.74 -0.32 -4.81 116.66 108.62 1wqr n ARG 50 Ca 0.00 0.91 -0.20 0.00 -0.77 0.00 0.00 57.85 57.80 1wqr n ARG 50 Cb 0.28 -5.00 -0.02 0.00 -1.02 0.00 0.00 32.46 26.71 1wqr n ARG 50 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1wqr s SER 51 N -2.75 5.62 0.01 0.55 1.04 -1.23 -4.47 113.70 112.47 1wqr s SER 51 Ca 0.00 -0.37 0.03 0.00 0.48 0.00 0.00 55.95 56.09 1wqr s SER 51 Cb 0.00 -1.02 -0.01 0.00 0.10 0.00 0.00 66.02 65.08 1wqr s SER 51 CO 0.00 -0.46 -0.10 -0.89 0.98 0.00 0.00 173.24 172.78 1wqr s THR 52 N -2.26 0.77 -0.17 2.02 2.01 -1.26 -0.60 115.64 116.15 1wqr s THR 52 Ca 0.45 -0.65 -0.11 0.00 0.31 0.00 0.00 61.69 61.69 1wqr s THR 52 Cb -0.08 -0.69 -0.05 0.00 0.01 0.00 0.00 72.50 71.69 1wqr s THR 52 CO 0.29 0.05 0.19 -1.81 -0.69 0.00 0.00 174.62 172.65 1wqr s ASP 53 N -0.68 6.31 -0.06 3.53 1.01 0.11 -1.10 116.67 125.80 1wqr s ASP 53 Ca 0.01 0.36 0.05 0.00 0.71 0.00 0.00 52.55 53.68 1wqr s ASP 53 Cb -0.06 -2.12 -0.01 0.00 1.01 0.00 0.00 42.92 41.74 1wqr s ASP 53 CO 0.00 0.19 -0.23 -0.31 0.21 0.00 0.00 175.17 175.03 1wqr s TYR 54 N 0.19 2.49 0.00 4.23 2.02 0.35 -1.21 117.35 125.42 1wqr s TYR 54 Ca 0.12 -0.68 0.00 0.00 -0.37 0.00 0.00 57.07 56.13 1wqr s TYR 54 Cb -0.12 -1.62 0.00 0.00 -0.40 0.00 0.00 41.96 39.82 1wqr s TYR 54 CO 0.01 -0.19 0.00 0.41 -1.57 0.00 0.00 175.55 174.21 1wqr n GLY 55 N 2.95 -1.26 0.35 0.71 0.00 0.61 -1.82 105.19 106.74 1wqr n GLY 55 Ca -0.17 -1.24 0.08 0.00 0.00 0.00 0.00 46.02 44.69 1wqr n GLY 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1wqr h ILE 56 N 0.00 0.97 -0.44 -0.61 2.10 -1.68 -1.81 117.51 116.04 1wqr h ILE 56 Ca 0.00 -0.23 0.00 0.00 1.08 0.00 0.00 64.86 65.71 1wqr h ILE 56 Cb 0.00 0.24 0.00 0.00 -1.09 0.00 0.00 36.82 35.97 1wqr h ILE 56 CO 0.00 0.12 0.00 0.49 -1.08 0.00 0.00 178.15 177.68 1wqr n PHE 57 N -4.49 0.57 -3.78 2.19 3.72 -1.26 -3.94 117.46 110.48 1wqr n PHE 57 Ca 0.11 -0.31 -0.35 0.00 -0.05 0.00 0.00 57.45 56.86 1wqr n PHE 57 Cb 0.29 -0.00 0.03 0.00 -0.94 0.00 0.00 39.48 38.86 1wqr n PHE 57 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 176.76 177.75 1wqr n GLN 58 N 1.40 -0.96 -2.82 -1.08 1.13 -0.68 -4.91 117.38 109.46 1wqr n GLN 58 Ca 0.19 0.40 -0.41 0.00 -1.94 0.00 0.00 57.00 55.24 1wqr n GLN 58 Cb 0.58 -3.62 -0.04 0.00 0.11 0.00 0.00 30.24 27.26 1wqr n GLN 58 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1wqr s ILE 59 N -3.44 4.79 0.04 5.09 1.01 -0.75 -4.50 121.20 123.44 1wqr s ILE 59 Ca 0.44 1.88 -0.29 0.00 0.00 0.00 0.00 60.65 62.69 1wqr s ILE 59 Cb -0.18 -4.24 -0.04 0.00 0.01 0.00 0.00 42.46 38.00 1wqr s ILE 59 CO 0.89 0.25 0.92 0.21 0.00 0.00 0.00 174.94 177.20 1wqr s ASN 60 N 0.56 7.35 0.26 3.58 3.84 -1.26 -0.49 114.94 128.78 1wqr s ASN 60 Ca 0.46 1.63 0.22 0.00 0.21 0.00 0.00 52.86 55.38 1wqr s ASN 60 Cb -0.21 -2.55 1.00 0.00 -0.55 0.00 0.00 41.25 38.94 1wqr s ASN 60 CO 0.26 -0.14 1.67 -1.54 -2.79 0.00 0.00 177.10 174.56 1wqr n SER 61 N 3.38 0.60 0.02 -4.21 3.41 -0.25 -2.18 113.62 114.39 1wqr n SER 61 Ca 0.03 0.68 -0.05 0.00 -0.26 0.00 0.00 58.87 59.28 1wqr n SER 61 Cb 0.50 -0.80 0.17 0.00 -0.26 0.00 0.00 64.21 63.82 1wqr n SER 61 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1wqr h ARG 62 N 0.00 0.47 0.00 4.33 2.43 -1.83 -3.39 114.38 116.38 1wqr h ARG 62 Ca 0.00 -0.21 0.00 0.00 -0.81 0.00 0.00 59.98 58.96 1wqr h ARG 62 Cb 0.25 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.79 1wqr h ARG 62 CO 0.00 0.75 -0.86 1.19 -1.51 0.00 0.00 179.97 179.54 1wqr n PHE 63 N -4.07 0.00 -0.10 2.20 3.01 -1.19 0.06 117.46 117.38 1wqr n PHE 63 Ca -0.01 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.32 1wqr n PHE 63 Cb 0.46 0.00 -0.14 0.00 -0.01 0.00 0.00 39.48 39.79 1wqr n PHE 63 CO 0.00 0.00 0.00 0.91 1.01 0.00 0.00 176.76 178.68 1wqr n TRP 64 N -1.79 0.14 -4.18 1.38 7.02 -0.93 -0.81 117.44 118.28 1wqr n TRP 64 Ca 0.00 0.04 -0.11 0.00 -1.02 0.00 0.00 57.50 56.41 1wqr n TRP 64 Cb 0.43 -1.02 -0.10 0.00 -2.42 0.00 0.00 31.31 28.20 1wqr n TRP 64 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1wqr s ASN 66 N -3.06 5.78 0.00 0.00 2.47 -0.09 -4.57 114.94 115.47 1wqr s ASN 66 Ca 0.14 0.04 0.00 0.00 0.42 0.00 0.00 52.86 53.46 1wqr s ASN 66 Cb 0.06 -2.03 0.00 0.00 -1.45 0.00 0.00 41.25 37.83 1wqr s ASN 66 CO -0.03 0.08 0.69 -0.90 -3.72 0.00 0.00 177.10 173.21 1wqr n ASP 67 N 4.21 1.37 0.00 -4.21 5.75 -1.26 -1.52 116.55 120.89 1wqr n ASP 67 Ca -0.16 -1.39 0.00 0.00 -0.01 0.00 0.00 54.79 53.23 1wqr n ASP 67 Cb 0.52 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.61 1wqr n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1wqr n GLY 68 N -0.20 1.82 1.03 6.12 0.00 -1.26 -4.72 105.19 107.98 1wqr n GLY 68 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.13 1wqr n GLY 68 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1wqr n LYS 69 N -0.47 2.32 -3.30 1.61 2.85 -1.26 -4.90 118.16 115.01 1wqr n LYS 69 Ca 0.00 -2.10 -0.39 0.00 -1.05 0.00 0.00 58.31 54.77 1wqr n LYS 69 Cb 0.00 -1.47 -0.08 0.00 -0.65 0.00 0.00 35.03 32.84 1wqr n LYS 69 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1wqr s THR 70 N -1.56 5.12 0.42 0.58 2.01 -1.26 -4.96 115.64 115.99 1wqr s THR 70 Ca 0.33 0.78 -0.26 0.00 0.31 0.00 0.00 61.69 62.85 1wqr s THR 70 Cb 0.21 -3.78 -0.09 0.00 0.01 0.00 0.00 72.50 68.85 1wqr s THR 70 CO 0.29 0.14 1.35 -2.84 -0.69 0.00 0.00 174.62 172.87 1wqr s PRO 71 N 2.05 3.88 -1.55 4.92 0.02 -1.26 -3.58 135.00 139.47 1wqr s PRO 71 Ca 0.19 2.26 -0.04 0.00 0.02 0.00 0.00 61.00 63.43 1wqr s PRO 71 Cb -0.16 -2.73 0.04 0.00 0.02 0.00 0.00 34.50 31.68 1wqr s PRO 71 CO 0.09 -0.60 0.28 0.41 -0.33 0.00 0.00 177.00 176.85 1wqr n GLY 72 N 0.63 -0.21 3.80 0.52 0.00 -1.26 -4.94 105.19 103.72 1wqr n GLY 72 Ca 0.04 0.15 -0.24 0.00 0.00 0.00 0.00 46.02 45.98 1wqr n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wqr s ALA 73 N -4.02 3.54 0.44 4.61 0.00 -1.24 -4.99 121.76 120.10 1wqr s ALA 73 Ca 0.16 -1.36 0.04 0.00 0.00 0.00 0.00 51.96 50.80 1wqr s ALA 73 Cb -0.09 -1.28 -0.05 0.00 0.00 0.00 0.00 23.12 21.70 1wqr s ALA 73 CO 0.96 0.35 0.01 0.14 0.00 0.00 0.00 175.76 177.22 1wqr s VAL 74 N -2.00 1.59 -0.48 0.00 -7.23 0.11 -4.99 120.40 107.40 1wqr s VAL 74 Ca 0.32 -2.00 0.07 0.00 -1.81 0.00 0.00 61.98 58.56 1wqr s VAL 74 Cb -0.09 -2.65 0.25 0.00 0.56 0.00 0.00 36.38 34.45 1wqr s VAL 74 CO 0.24 0.00 0.59 -3.20 -0.31 0.00 0.00 175.10 172.42 1wqr n ASN 75 N -1.08 1.40 0.25 4.85 5.15 -1.23 -3.81 115.26 120.79 1wqr n ASN 75 Ca -0.10 -2.94 0.09 0.00 -0.60 0.00 0.00 54.58 51.03 1wqr n ASN 75 Cb 0.67 -0.65 0.64 0.00 -0.53 0.00 0.00 39.78 39.91 1wqr n ASN 75 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1wqr h ALA 76 N 4.11 1.55 0.00 5.20 0.00 -1.01 -1.11 119.26 128.00 1wqr h ALA 76 Ca 0.12 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1wqr h ALA 76 Cb 0.81 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.58 1wqr h ALA 76 CO 0.59 0.16 -0.22 0.00 0.00 0.00 0.00 179.25 179.77 1wqr n HIS 78 N -1.58 -2.13 -3.98 0.00 -0.00 -0.42 -4.98 115.22 102.14 1wqr n HIS 78 Ca 0.06 0.88 -0.09 0.00 -0.00 0.00 0.00 57.72 58.58 1wqr n HIS 78 Cb 0.35 -4.71 -0.11 0.00 -0.00 0.00 0.00 29.99 25.52 1wqr n HIS 78 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1wqr s LEU 79 N -6.34 2.20 0.31 2.41 1.43 -1.26 -5.07 118.68 112.37 1wqr s LEU 79 Ca 0.07 -0.50 -0.27 0.00 -1.03 0.00 0.00 54.13 52.40 1wqr s LEU 79 Cb -0.01 0.15 -0.09 0.00 0.03 0.00 0.00 46.19 46.26 1wqr s LEU 79 CO 0.76 -0.32 0.99 -0.55 0.23 0.00 0.00 176.35 177.46 1wqr s SER 80 N -1.51 7.29 0.58 2.29 0.15 -1.26 -0.92 113.70 120.32 1wqr s SER 80 Ca -0.15 1.97 0.39 0.00 0.70 0.00 0.00 55.95 58.86 1wqr s SER 80 Cb -0.09 -2.60 2.04 0.00 -1.71 0.00 0.00 66.02 63.66 1wqr s SER 80 CO -0.01 -0.11 2.18 0.00 1.20 0.00 0.00 173.24 176.51 1wqr h SER 82 N 0.00 0.54 0.06 0.00 0.87 -1.91 -1.72 113.55 111.39 1wqr h SER 82 Ca 0.00 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.54 1wqr h SER 82 Cb 0.08 -0.13 -0.00 0.00 -0.44 0.00 0.00 62.40 61.92 1wqr h SER 82 CO 0.00 0.37 -0.04 0.00 -0.53 0.00 0.00 176.83 176.64 1wqr h ALA 83 N 1.69 1.69 -0.27 6.23 0.00 -1.69 -1.15 119.26 125.76 1wqr h ALA 83 Ca 0.21 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1wqr h ALA 83 Cb 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.85 1wqr h ALA 83 CO -0.05 0.04 0.00 1.28 0.00 0.00 0.00 179.25 180.52 1wqr n LEU 84 N -4.13 1.63 -0.26 0.00 4.77 -0.65 -3.46 117.00 114.90 1wqr n LEU 84 Ca -0.03 -0.82 0.03 0.00 -0.03 0.00 0.00 56.01 55.16 1wqr n LEU 84 Cb 0.12 -0.23 0.05 0.00 -2.33 0.00 0.00 43.42 41.03 1wqr n LEU 84 CO 0.31 0.37 0.46 0.18 -1.33 0.00 0.00 177.39 177.38 1wqr n LEU 85 N 0.29 2.01 -4.85 2.23 4.77 -0.43 -3.19 117.00 117.83 1wqr n LEU 85 Ca 0.09 -1.57 -0.31 0.00 -0.03 0.00 0.00 56.01 54.19 1wqr n LEU 85 Cb 0.28 -0.06 0.03 0.00 -2.33 0.00 0.00 43.42 41.33 1wqr n LEU 85 CO 0.07 0.48 0.72 -1.10 -1.33 0.00 0.00 177.39 176.22 1wqr s GLN 86 N -0.76 3.29 0.21 3.23 -0.21 -1.22 -4.54 119.66 119.66 1wqr s GLN 86 Ca 0.09 0.84 0.02 0.00 0.02 0.00 0.00 55.36 56.34 1wqr s GLN 86 Cb 0.05 -2.04 0.15 0.00 1.00 0.00 0.00 33.01 32.17 1wqr s GLN 86 CO 0.07 -0.82 1.49 -0.44 -2.12 0.00 0.00 175.29 173.48 1wqr h ASP 87 N -0.50 0.33 -3.24 5.90 3.32 -1.93 -3.41 116.42 116.89 1wqr h ASP 87 Ca -0.44 -0.21 -0.57 0.00 0.02 0.00 0.00 57.03 55.83 1wqr h ASP 87 Cb 1.20 -0.10 -0.06 0.00 0.22 0.00 0.00 39.33 40.59 1wqr h ASP 87 CO 0.60 0.92 0.89 0.21 -1.72 0.00 0.00 179.24 180.13 1wqr s ASN 88 N -6.92 6.85 0.00 6.45 3.84 -1.26 -4.91 114.94 118.98 1wqr s ASN 88 Ca -0.04 1.13 0.12 0.00 0.21 0.00 0.00 52.86 54.27 1wqr s ASN 88 Cb 0.11 -2.54 0.46 0.00 -0.55 0.00 0.00 41.25 38.73 1wqr s ASN 88 CO 0.82 -0.94 1.33 2.30 -2.79 0.00 0.00 177.10 177.82 1wqr n ILE 89 N 5.96 0.24 -0.17 -5.21 -5.35 -1.26 -4.43 119.36 109.13 1wqr n ILE 89 Ca 0.13 -0.27 -0.01 0.00 -0.27 0.00 0.00 62.75 62.33 1wqr n ILE 89 Cb 0.47 0.14 0.07 0.00 -1.74 0.00 0.00 39.64 38.58 1wqr n ILE 89 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1wqr h ALA 90 N 3.59 0.52 -0.48 -1.28 0.00 -1.95 0.98 119.26 120.64 1wqr h ALA 90 Ca 0.00 0.16 -0.08 0.00 0.00 0.00 0.00 54.91 54.99 1wqr h ALA 90 Cb 0.30 0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 1wqr h ALA 90 CO 0.00 -0.38 0.00 -0.44 0.00 0.00 0.00 179.25 178.43 1wqr h ASP 91 N 0.12 0.83 -0.91 0.00 3.32 -1.87 -1.25 116.42 116.66 1wqr h ASP 91 Ca 0.27 -0.31 -0.00 0.00 0.02 0.00 0.00 57.03 57.01 1wqr h ASP 91 Cb 0.42 -0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.71 1wqr h ASP 91 CO -0.45 0.93 0.56 0.00 -1.72 0.00 0.00 179.24 178.56 1wqr h ALA 92 N 0.93 1.26 -0.36 3.45 0.00 -1.58 -1.26 119.26 121.69 1wqr h ALA 92 Ca 0.14 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.84 1wqr h ALA 92 Cb 0.51 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1wqr h ALA 92 CO 0.02 0.64 -0.19 0.28 0.00 0.00 0.00 179.25 180.00 1wqr h VAL 93 N 1.26 1.28 -0.90 0.00 2.07 -0.67 -0.95 116.25 118.34 1wqr h VAL 93 Ca 0.33 -1.32 -0.02 0.00 0.82 0.00 0.00 66.70 66.51 1wqr h VAL 93 Cb -0.06 1.36 -0.04 0.00 -1.52 0.00 0.00 31.29 31.02 1wqr h VAL 93 CO -0.06 0.44 0.49 0.00 0.02 0.00 0.00 177.57 178.45 1wqr h ALA 94 N 0.79 1.16 -0.28 1.67 0.00 -0.85 -1.29 119.26 120.46 1wqr h ALA 94 Ca 0.08 -0.14 -0.16 0.00 0.00 0.00 0.00 54.91 54.70 1wqr h ALA 94 Cb 0.74 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1wqr h ALA 94 CO 0.06 0.67 -0.46 0.00 0.00 0.00 0.00 179.25 179.52 1wqr h ALA 96 N 0.91 1.13 -0.67 0.00 0.00 -0.91 0.24 119.26 119.96 1wqr h ALA 96 Ca 0.03 -0.19 -0.03 0.00 0.00 0.00 0.00 54.91 54.72 1wqr h ALA 96 Cb 1.01 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 1wqr h ALA 96 CO 0.10 0.62 0.29 0.87 0.00 0.00 0.00 179.25 181.13 1wqr h LYS 97 N 1.04 0.97 -0.32 0.00 1.57 -1.07 -2.31 116.57 116.45 1wqr h LYS 97 Ca 0.24 -0.14 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1wqr h LYS 97 Cb 0.22 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.34 1wqr h LYS 97 CO -0.02 0.77 0.03 -0.09 -0.57 0.00 0.00 179.45 179.57 1wqr h ARG 98 N 0.95 0.54 -0.27 3.15 9.65 -0.71 -2.93 114.38 124.77 1wqr h ARG 98 Ca 0.23 -0.16 0.05 0.00 -1.10 0.00 0.00 59.98 59.00 1wqr h ARG 98 Cb 0.15 -0.06 -0.05 0.00 -1.39 0.00 0.00 29.97 28.62 1wqr h ARG 98 CO -0.02 0.66 -0.06 0.28 2.80 0.00 0.00 179.97 183.62 1wqr h VAL 99 N 0.36 0.73 0.00 0.20 2.07 -0.56 -2.04 116.25 117.01 1wqr h VAL 99 Ca 0.09 -0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.61 1wqr h VAL 99 Cb 0.39 0.73 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 1wqr h VAL 99 CO 0.01 0.00 0.00 1.33 0.02 0.00 0.00 177.57 178.93 1wqr n VAL 100 N -5.23 0.23 0.56 2.57 0.24 -0.91 -2.13 118.33 113.66 1wqr n VAL 100 Ca -0.01 0.06 0.13 0.00 -2.04 0.00 0.00 64.34 62.48 1wqr n VAL 100 Cb 0.16 -0.71 0.43 0.00 -1.47 0.00 0.00 33.84 32.24 1wqr n VAL 100 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 1wqr n ARG 101 N -1.18 0.25 -1.86 7.34 0.63 -0.77 -4.23 116.66 116.84 1wqr n ARG 101 Ca 0.12 0.28 -0.31 0.00 -0.92 0.00 0.00 57.85 57.01 1wqr n ARG 101 Cb 0.13 -1.83 0.02 0.00 0.45 0.00 0.00 32.46 31.23 1wqr n ARG 101 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1wqr s ASP 102 N -4.48 5.88 0.50 6.15 1.11 -0.90 -4.96 116.67 119.97 1wqr s ASP 102 Ca 0.09 1.58 0.26 0.00 0.18 0.00 0.00 52.55 54.67 1wqr s ASP 102 Cb 0.11 -2.50 1.35 0.00 1.07 0.00 0.00 42.92 42.96 1wqr s ASP 102 CO 0.54 -1.10 1.90 1.55 1.18 0.00 0.00 175.17 179.25 1wqr h PRO 103 N -0.17 0.11 0.00 8.23 0.13 -1.88 -1.39 132.00 137.03 1wqr h PRO 103 Ca -0.45 -0.01 -0.08 0.00 -0.87 0.00 0.00 66.00 64.60 1wqr h PRO 103 Cb 1.20 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 1wqr h PRO 103 CO 0.59 0.07 -0.37 1.96 -0.23 0.00 0.00 178.00 180.03 1wqr h GLN 104 N 0.11 0.00 0.00 0.86 4.20 -1.91 -3.48 115.11 114.89 1wqr h GLN 104 Ca 0.40 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.11 1wqr h GLN 104 Cb 1.40 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.18 1wqr h GLN 104 CO -0.05 0.37 0.00 0.41 -0.67 0.00 0.00 178.83 178.89 1wqr n GLY 105 N -0.43 1.86 0.29 3.46 0.00 -0.53 -2.35 105.19 107.49 1wqr n GLY 105 Ca -0.02 -0.57 0.15 0.00 0.00 0.00 0.00 46.02 45.58 1wqr n GLY 105 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1wqr h ILE 106 N 0.00 0.47 0.00 -0.61 6.09 -1.90 -2.50 117.51 119.06 1wqr h ILE 106 Ca 0.00 -0.25 0.00 0.00 -1.37 0.00 0.00 64.86 63.24 1wqr h ILE 106 Cb 0.00 1.17 0.00 0.00 0.47 0.00 0.00 36.82 38.46 1wqr h ILE 106 CO 0.00 0.05 0.00 0.54 -3.07 0.00 0.00 178.15 175.67 1wqr n ARG 107 N -3.65 0.00 0.22 2.19 1.74 -0.99 -2.54 116.66 113.63 1wqr n ARG 107 Ca -0.02 0.38 0.14 0.00 -0.77 0.00 0.00 57.85 57.57 1wqr n ARG 107 Cb 0.16 -1.50 0.77 0.00 -1.02 0.00 0.00 32.46 30.86 1wqr n ARG 107 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1wqr h ALA 108 N 2.24 1.90 -2.55 7.54 0.00 -1.61 -3.37 119.26 123.40 1wqr h ALA 108 Ca 0.00 -0.00 -0.67 0.00 0.00 0.00 0.00 54.91 54.24 1wqr h ALA 108 Cb 0.12 0.01 -0.18 0.00 0.00 0.00 0.00 17.79 17.74 1wqr h ALA 108 CO 0.00 -0.17 -0.27 -1.58 0.00 0.00 0.00 179.25 177.23 1wqr s TRP 109 N -4.84 3.20 0.40 0.00 0.51 -1.05 -4.96 118.94 112.20 1wqr s TRP 109 Ca -0.05 -0.11 0.07 0.00 -2.12 0.00 0.00 56.10 53.89 1wqr s TRP 109 Cb 0.16 -2.72 0.84 0.00 -0.81 0.00 0.00 33.47 30.95 1wqr s TRP 109 CO 0.62 -0.49 2.04 0.28 -0.51 0.00 0.00 176.95 178.88 1wqr h VAL 110 N 5.58 1.09 -0.50 4.03 2.07 -1.89 -1.31 116.25 125.32 1wqr h VAL 110 Ca -0.29 -0.20 0.06 0.00 0.82 0.00 0.00 66.70 67.09 1wqr h VAL 110 Cb 1.14 0.45 -0.03 0.00 -1.52 0.00 0.00 31.29 31.33 1wqr h VAL 110 CO 0.72 0.11 0.34 0.00 0.02 0.00 0.00 177.57 178.75 1wqr h ALA 111 N 1.72 1.92 -0.61 1.67 0.00 -1.94 -1.17 119.26 120.85 1wqr h ALA 111 Ca 0.18 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 1wqr h ALA 111 Cb 0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1wqr h ALA 111 CO -0.04 -0.01 0.22 2.35 0.00 0.00 0.00 179.25 181.77 1wqr h TRP 112 N 0.43 0.95 -0.78 0.00 7.01 -1.56 -0.96 115.95 121.04 1wqr h TRP 112 Ca 0.22 -0.08 -0.02 0.00 2.11 0.00 0.00 58.89 61.11 1wqr h TRP 112 Cb 0.32 -0.28 -0.04 0.00 -2.10 0.00 0.00 29.16 27.06 1wqr h TRP 112 CO -0.00 0.77 0.39 0.00 -2.79 0.00 0.00 178.44 176.81 1wqr h ARG 113 N 0.85 1.12 -0.11 2.65 3.08 -1.26 0.12 114.38 120.83 1wqr h ARG 113 Ca 0.20 -0.15 -0.09 0.00 0.07 0.00 0.00 59.98 60.01 1wqr h ARG 113 Cb 0.24 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.09 1wqr h ARG 113 CO -0.01 0.85 -0.27 -0.91 -1.07 0.00 0.00 179.97 178.56 1wqr h ASN 114 N 1.10 0.42 -0.00 7.04 2.35 -1.22 -3.36 115.58 121.90 1wqr h ASN 114 Ca 0.27 -0.59 0.00 0.00 -0.55 0.00 0.00 56.30 55.43 1wqr h ASN 114 Cb 0.09 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.34 1wqr h ASN 114 CO -0.04 0.93 -0.41 -2.11 -1.65 0.00 0.00 177.43 174.15 1wqr n ARG 115 N -4.45 2.93 0.00 0.81 0.00 -0.38 -4.84 116.66 110.73 1wqr n ARG 115 Ca -0.07 -0.23 0.00 0.00 -0.00 0.00 0.00 57.85 57.55 1wqr n ARG 115 Cb 0.46 -1.05 0.00 0.00 -0.00 0.00 0.00 32.46 31.87 1wqr n ARG 115 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1wqr n GLN 117 N -2.41 2.10 -2.04 0.00 7.27 -0.21 -2.20 117.38 119.89 1wqr n GLN 117 Ca 0.00 0.75 -0.21 0.00 0.07 0.00 0.00 57.00 57.62 1wqr n GLN 117 Cb 0.44 -2.47 -0.05 0.00 2.41 0.00 0.00 30.24 30.57 1wqr n GLN 117 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 1wqr n ASN 118 N 2.74 -5.68 -4.73 1.69 5.03 -1.26 -4.96 115.26 108.09 1wqr n ASN 118 Ca 0.14 0.23 -0.25 0.00 0.87 0.00 0.00 54.58 55.57 1wqr n ASN 118 Cb 0.30 -4.86 -0.08 0.00 -1.02 0.00 0.00 39.78 34.13 1wqr n ASN 118 CO 0.00 0.00 0.00 -0.13 -1.83 0.00 0.00 177.26 175.30 1wqr s ARG 119 N -4.46 2.20 -0.74 3.52 0.52 -0.93 -5.06 118.95 114.00 1wqr s ARG 119 Ca 0.00 -1.88 -0.23 0.00 -0.52 0.00 0.00 55.73 53.10 1wqr s ARG 119 Cb 0.00 -1.94 0.07 0.00 0.52 0.00 0.00 34.95 33.60 1wqr s ARG 119 CO 0.00 -0.12 1.08 0.34 0.02 0.00 0.00 175.30 176.62 1wqr s ASP 120 N -3.89 6.26 0.00 0.23 -1.08 -1.26 -4.86 116.67 112.07 1wqr s ASP 120 Ca 0.40 -1.08 0.20 0.00 -0.52 0.00 0.00 52.55 51.55 1wqr s ASP 120 Cb 0.04 -2.45 0.54 0.00 -1.46 0.00 0.00 42.92 39.59 1wqr s ASP 120 CO 0.22 -1.46 1.44 1.33 0.52 0.00 0.00 175.17 177.22 1wqr n VAL 121 N 6.01 0.48 -0.17 1.11 0.24 -1.26 -4.42 118.33 120.32 1wqr n VAL 121 Ca 0.04 -0.61 0.14 0.00 -2.04 0.00 0.00 64.34 61.86 1wqr n VAL 121 Cb 0.47 0.60 0.47 0.00 -1.47 0.00 0.00 33.84 33.91 1wqr n VAL 121 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1wqr h ARG 122 N 3.36 0.47 -0.99 7.34 3.08 -1.92 -2.50 114.38 123.22 1wqr h ARG 122 Ca 0.00 -0.03 0.21 0.00 0.07 0.00 0.00 59.98 60.23 1wqr h ARG 122 Cb 0.75 -0.11 -0.10 0.00 0.08 0.00 0.00 29.97 30.60 1wqr h ARG 122 CO 0.00 0.31 0.62 -0.56 -1.07 0.00 0.00 179.97 179.27 1wqr h GLN 123 N 0.48 0.59 0.00 0.04 3.07 -1.97 -1.25 115.11 116.06 1wqr h GLN 123 Ca 0.37 -0.04 -0.01 0.00 0.09 0.00 0.00 58.65 59.06 1wqr h GLN 123 Cb 0.75 -0.13 -0.00 0.00 0.08 0.00 0.00 27.48 28.17 1wqr h GLN 123 CO -0.13 0.39 -0.05 1.88 0.09 0.00 0.00 178.83 181.02 1wqr h TYR 124 N 0.60 0.00 -0.00 0.06 0.05 -1.79 -3.08 116.97 112.82 1wqr h TYR 124 Ca 0.56 0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.34 1wqr h TYR 124 Cb 1.09 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.83 1wqr h TYR 124 CO -0.00 0.05 -0.04 1.33 -1.05 0.00 0.00 178.16 178.44 1wqr n VAL 125 N -3.90 0.00 -1.88 -2.88 0.24 -0.54 -4.84 118.33 104.53 1wqr n VAL 125 Ca -0.03 -0.48 -0.42 0.00 -2.04 0.00 0.00 64.34 61.37 1wqr n VAL 125 Cb 0.14 1.08 -0.03 0.00 -1.47 0.00 0.00 33.84 33.56 1wqr n VAL 125 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 1wqr s GLN 126 N -0.59 4.19 0.00 7.34 -1.52 -0.81 -2.60 119.66 125.66 1wqr s GLN 126 Ca 0.05 2.44 0.00 0.00 -1.95 0.00 0.00 55.36 55.90 1wqr s GLN 126 Cb 0.04 -3.10 0.00 0.00 -0.22 0.00 0.00 33.01 29.73 1wqr s GLN 126 CO 0.08 -0.60 0.00 0.41 -0.25 0.00 0.00 175.29 174.93 1wqr n GLY 127 N 3.16 0.64 0.07 3.09 0.00 -1.26 -4.91 105.19 105.97 1wqr n GLY 127 Ca 0.12 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.26 1wqr n GLY 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wqr n GLY 129 N 1.46 0.19 0.03 0.00 0.00 -1.26 -4.82 105.19 100.80 1wqr n GLY 129 Ca 0.07 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.57 1wqr n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65