#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aq4 s SER 2 N 0.00 -0.33 0.00 0.00 0.15 -1.26 -5.02 113.70 107.24 1aq4 s SER 2 Ca 0.00 0.59 0.03 0.00 0.70 0.00 0.00 55.95 57.27 1aq4 s SER 2 Cb 0.00 0.77 0.06 0.00 -1.71 0.00 0.00 66.02 65.15 1aq4 s SER 2 CO 0.00 -0.10 0.92 -0.46 1.20 0.00 0.00 173.24 174.80 1aq4 n ASN 3 N 2.48 1.93 -3.98 5.45 6.94 -1.26 -4.76 115.26 122.05 1aq4 n ASN 3 Ca -0.14 -1.72 -0.43 0.00 -0.02 0.00 0.00 54.58 52.28 1aq4 n ASN 3 Cb 0.57 -0.04 0.01 0.00 -2.36 0.00 0.00 39.78 37.95 1aq4 n ASN 3 CO 0.00 0.00 0.00 0.33 -1.03 0.00 0.00 177.26 176.56 1aq4 n PHE 4 N -0.10 3.03 -4.54 -2.53 7.35 -1.26 -4.93 117.46 114.48 1aq4 n PHE 4 Ca 0.03 -2.83 -0.27 0.00 -0.76 0.00 0.00 57.45 53.62 1aq4 n PHE 4 Cb 0.23 -1.76 -0.08 0.00 0.35 0.00 0.00 39.48 38.22 1aq4 n PHE 4 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1aq4 s THR 5 N -0.50 0.56 0.57 -2.13 -4.23 -1.26 -4.81 115.64 103.84 1aq4 s THR 5 Ca 0.37 -2.00 -0.14 0.00 -1.18 0.00 0.00 61.69 58.74 1aq4 s THR 5 Cb 0.06 -2.28 -0.06 0.00 1.34 0.00 0.00 72.50 71.56 1aq4 s THR 5 CO 0.03 0.00 1.01 0.00 -0.54 0.00 0.00 174.62 175.12 1aq4 s GLN 6 N -3.68 3.76 0.15 3.99 -2.07 -1.26 -4.45 119.66 116.10 1aq4 s GLN 6 Ca 0.21 0.87 -0.24 0.00 -1.82 0.00 0.00 55.36 54.38 1aq4 s GLN 6 Cb 0.02 -2.11 0.07 0.00 -1.09 0.00 0.00 33.01 29.90 1aq4 s GLN 6 CO 0.14 -0.43 0.70 -0.59 -1.32 0.00 0.00 175.29 173.78 1aq4 s PHE 7 N -2.87 -0.42 -0.32 9.60 -0.71 -0.69 -5.00 117.98 117.56 1aq4 s PHE 7 Ca 0.57 0.18 -0.25 0.00 -1.04 0.00 0.00 56.93 56.40 1aq4 s PHE 7 Cb -0.11 0.58 0.01 0.00 -1.21 0.00 0.00 43.02 42.29 1aq4 s PHE 7 CO 0.42 -0.85 0.86 0.08 -1.34 0.00 0.00 175.22 174.39 1aq4 s VAL 8 N -3.63 4.71 -0.16 -2.49 1.01 -1.26 -1.11 120.40 117.46 1aq4 s VAL 8 Ca 0.04 1.29 -0.22 0.00 0.00 0.00 0.00 61.98 63.08 1aq4 s VAL 8 Cb -0.02 -4.23 -0.20 0.00 0.00 0.00 0.00 36.38 31.94 1aq4 s VAL 8 CO -0.08 -0.34 0.45 0.25 0.00 0.00 0.00 175.10 175.38 1aq4 h LEU 9 N 9.67 0.00 -8.21 3.92 5.85 -0.88 -3.44 115.31 122.21 1aq4 h LEU 9 Ca -0.23 -0.67 -0.68 0.00 0.84 0.00 0.00 57.88 57.14 1aq4 h LEU 9 Cb 1.09 0.00 -0.30 0.00 0.37 0.00 0.00 40.66 41.82 1aq4 h LEU 9 CO 0.93 1.11 -0.70 -0.69 -0.34 0.00 0.00 178.44 178.75 1aq4 s VAL 10 N -2.21 3.27 -0.48 1.05 1.01 -1.01 -4.97 120.40 117.06 1aq4 s VAL 10 Ca -0.20 -0.96 -0.22 0.00 0.00 0.00 0.00 61.98 60.59 1aq4 s VAL 10 Cb 0.01 -2.70 0.03 0.00 0.00 0.00 0.00 36.38 33.72 1aq4 s VAL 10 CO 0.56 0.11 0.77 -0.62 0.00 0.00 0.00 175.10 175.92 1aq4 s ASP 11 N 1.37 6.35 -0.75 3.32 -1.08 -1.26 -0.47 116.67 124.14 1aq4 s ASP 11 Ca 0.00 -0.33 0.03 0.00 -0.52 0.00 0.00 52.55 51.74 1aq4 s ASP 11 Cb -0.17 -2.37 0.26 0.00 -1.46 0.00 0.00 42.92 39.18 1aq4 s ASP 11 CO -0.02 -0.96 0.91 0.59 0.52 0.00 0.00 175.17 176.21 1aq4 n ASN 12 N 6.72 4.36 0.00 -0.34 3.02 -1.26 -4.99 115.26 122.77 1aq4 n ASN 12 Ca 0.00 -3.42 0.00 0.00 -0.03 0.00 0.00 54.58 51.14 1aq4 n ASN 12 Cb 0.48 -0.83 0.00 0.00 -0.61 0.00 0.00 39.78 38.82 1aq4 n ASN 12 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1aq4 n GLY 13 N 1.07 2.89 0.00 7.41 0.00 -1.26 -1.94 105.19 113.36 1aq4 n GLY 13 Ca 0.28 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.08 1aq4 n GLY 13 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aq4 n GLY 14 N 0.00 0.66 2.76 -0.02 0.00 -1.26 -4.89 105.19 102.44 1aq4 n GLY 14 Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.84 1aq4 n GLY 14 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1aq4 s THR 15 N -0.57 -0.14 0.00 2.61 -4.23 -0.82 -4.65 115.64 107.84 1aq4 s THR 15 Ca 0.00 0.36 0.00 0.00 -1.18 0.00 0.00 61.69 60.87 1aq4 s THR 15 Cb 0.00 -0.19 0.00 0.00 1.34 0.00 0.00 72.50 73.65 1aq4 s THR 15 CO 0.00 0.15 0.00 0.61 -0.54 0.00 0.00 174.62 174.84 1aq4 n GLY 16 N 5.05 0.88 3.76 3.99 0.00 -1.26 -4.77 105.19 112.85 1aq4 n GLY 16 Ca -0.09 -0.10 -0.41 0.00 0.00 0.00 0.00 46.02 45.43 1aq4 n GLY 16 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1aq4 s ASP 17 N -2.09 7.00 -0.28 1.61 1.11 -1.26 -4.47 116.67 118.29 1aq4 s ASP 17 Ca 0.00 2.49 -0.11 0.00 0.18 0.00 0.00 52.55 55.11 1aq4 s ASP 17 Cb 0.00 -2.64 -0.04 0.00 1.07 0.00 0.00 42.92 41.31 1aq4 s ASP 17 CO 0.00 -0.35 0.19 -0.69 1.18 0.00 0.00 175.17 175.49 1aq4 s VAL 18 N -1.13 5.23 -0.07 -1.27 1.01 0.38 -4.95 120.40 119.60 1aq4 s VAL 18 Ca 0.47 0.10 -0.01 0.00 0.00 0.00 0.00 61.98 62.54 1aq4 s VAL 18 Cb -0.36 -3.51 -0.03 0.00 0.00 0.00 0.00 36.38 32.47 1aq4 s VAL 18 CO 0.47 0.23 -0.02 -0.89 0.00 0.00 0.00 175.10 174.88 1aq4 s THR 19 N 1.74 4.08 -0.12 3.92 2.01 -1.26 -0.13 115.64 125.88 1aq4 s THR 19 Ca 0.07 -0.36 0.03 0.00 0.31 0.00 0.00 61.69 61.73 1aq4 s THR 19 Cb -0.16 -2.71 0.01 0.00 0.01 0.00 0.00 72.50 69.65 1aq4 s THR 19 CO 0.10 0.58 -0.21 0.54 -0.69 0.00 0.00 174.62 174.94 1aq4 s VAL 20 N -0.88 1.96 0.05 3.82 0.11 -0.27 -4.23 120.40 120.96 1aq4 s VAL 20 Ca 0.14 -0.93 0.05 0.00 -2.93 0.00 0.00 61.98 58.30 1aq4 s VAL 20 Cb -0.11 -1.72 -0.04 0.00 -1.53 0.00 0.00 36.38 32.98 1aq4 s VAL 20 CO 0.03 0.53 -0.07 0.00 -3.33 0.00 0.00 175.10 172.26 1aq4 s ALA 21 N 0.70 3.03 0.23 1.54 0.00 -0.57 -1.71 121.76 124.99 1aq4 s ALA 21 Ca -0.10 -1.11 -0.31 0.00 0.00 0.00 0.00 51.96 50.44 1aq4 s ALA 21 Cb -0.16 -1.06 -0.15 0.00 0.00 0.00 0.00 23.12 21.76 1aq4 s ALA 21 CO 0.01 0.64 1.15 -2.30 0.00 0.00 0.00 175.76 175.26 1aq4 n PRO 22 N 1.13 1.40 0.00 0.00 -0.02 -1.26 -1.75 135.00 134.50 1aq4 n PRO 22 Ca -0.14 0.50 0.00 0.00 -2.02 0.00 0.00 63.50 61.84 1aq4 n PRO 22 Cb 0.52 -1.97 0.00 0.00 -0.02 0.00 0.00 33.50 32.03 1aq4 n PRO 22 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1aq4 n SER 23 N 1.72 3.05 -3.64 2.55 3.41 -0.58 -4.80 113.62 115.33 1aq4 n SER 23 Ca 0.12 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.65 1aq4 n SER 23 Cb 0.29 0.01 -0.07 0.00 -0.26 0.00 0.00 64.21 64.18 1aq4 n SER 23 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 1aq4 s ASN 24 N -3.73 -0.71 -0.55 4.04 3.84 -1.21 -5.03 114.94 111.60 1aq4 s ASN 24 Ca 0.00 1.23 0.07 0.00 0.21 0.00 0.00 52.86 54.37 1aq4 s ASN 24 Cb 0.00 1.27 0.30 0.00 -0.55 0.00 0.00 41.25 42.27 1aq4 s ASN 24 CO 0.00 -0.20 0.81 0.33 -2.79 0.00 0.00 177.10 175.25 1aq4 n PHE 25 N 3.31 2.97 -3.66 0.43 -0.00 -1.26 -1.38 117.46 117.87 1aq4 n PHE 25 Ca -0.16 -3.98 -0.36 0.00 -0.00 0.00 0.00 57.45 52.94 1aq4 n PHE 25 Cb 0.57 -0.49 -0.07 0.00 -0.00 0.00 0.00 39.48 39.49 1aq4 n PHE 25 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 1aq4 s ALA 26 N -2.79 3.70 -1.34 3.13 0.00 -1.18 -4.48 121.76 118.79 1aq4 s ALA 26 Ca 0.43 -0.53 -0.05 0.00 0.00 0.00 0.00 51.96 51.81 1aq4 s ALA 26 Cb 0.24 -2.24 0.02 0.00 0.00 0.00 0.00 23.12 21.14 1aq4 s ALA 26 CO -0.09 0.28 0.97 0.09 0.00 0.00 0.00 175.76 177.01 1aq4 n ASN 27 N 2.98 -3.56 -0.46 0.00 4.13 -1.26 -2.29 115.26 114.80 1aq4 n ASN 27 Ca -0.15 -0.69 -0.06 0.00 1.68 0.00 0.00 54.58 55.36 1aq4 n ASN 27 Cb 0.53 -4.55 -0.03 0.00 -1.54 0.00 0.00 39.78 34.19 1aq4 n ASN 27 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1aq4 n GLY 28 N -1.60 0.70 3.11 7.41 0.00 -1.26 -4.97 105.19 108.57 1aq4 n GLY 28 Ca -0.14 -0.13 -0.33 0.00 0.00 0.00 0.00 46.02 45.42 1aq4 n GLY 28 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1aq4 s VAL 29 N -1.79 2.61 -0.13 1.61 1.01 -0.97 -4.41 120.40 118.32 1aq4 s VAL 29 Ca 0.00 -1.70 -0.25 0.00 0.00 0.00 0.00 61.98 60.04 1aq4 s VAL 29 Cb 0.00 -2.61 -0.02 0.00 0.00 0.00 0.00 36.38 33.75 1aq4 s VAL 29 CO 0.00 -0.22 0.78 0.00 0.00 0.00 0.00 175.10 175.67 1aq4 s ALA 30 N 1.13 3.44 0.04 5.51 0.00 -0.11 -3.13 121.76 128.65 1aq4 s ALA 30 Ca -0.03 0.06 0.09 0.00 0.00 0.00 0.00 51.96 52.09 1aq4 s ALA 30 Cb -0.20 -3.13 -0.03 0.00 0.00 0.00 0.00 23.12 19.76 1aq4 s ALA 30 CO -0.04 -0.46 -0.25 -2.00 0.00 0.00 0.00 175.76 173.01 1aq4 s GLU 31 N 1.67 1.85 -0.03 0.00 2.12 -0.48 -0.49 118.70 123.34 1aq4 s GLU 31 Ca 0.38 -1.09 0.03 0.00 0.36 0.00 0.00 54.97 54.66 1aq4 s GLU 31 Cb -0.17 -2.02 -0.00 0.00 0.26 0.00 0.00 34.13 32.20 1aq4 s GLU 31 CO 0.15 0.52 -0.13 -1.58 -0.54 0.00 0.00 175.26 173.68 1aq4 s TRP 32 N -0.82 1.25 0.03 5.30 0.51 0.86 -1.53 118.94 124.53 1aq4 s TRP 32 Ca 0.12 -0.31 0.04 0.00 -2.12 0.00 0.00 56.10 53.83 1aq4 s TRP 32 Cb -0.10 -0.85 -0.02 0.00 -0.81 0.00 0.00 33.47 31.69 1aq4 s TRP 32 CO 0.02 -0.10 -0.11 0.42 -0.51 0.00 0.00 176.95 176.67 1aq4 s ILE 33 N 0.03 0.89 0.87 2.03 -1.09 -0.72 -1.10 121.20 122.12 1aq4 s ILE 33 Ca -0.01 -0.85 -0.14 0.00 -2.23 0.00 0.00 60.65 57.42 1aq4 s ILE 33 Cb -0.09 -0.82 0.13 0.00 -1.58 0.00 0.00 42.46 40.10 1aq4 s ILE 33 CO 0.01 -0.03 1.23 -0.94 -1.23 0.00 0.00 174.94 173.98 1aq4 s SER 34 N -0.99 3.96 0.88 3.58 1.04 -0.58 -1.51 113.70 120.07 1aq4 s SER 34 Ca -0.00 0.59 -0.14 0.00 0.48 0.00 0.00 55.95 56.88 1aq4 s SER 34 Cb -0.07 -0.92 0.14 0.00 0.10 0.00 0.00 66.02 65.27 1aq4 s SER 34 CO 0.01 -2.24 1.25 -0.55 0.98 0.00 0.00 173.24 172.69 1aq4 s SER 35 N -4.68 3.84 0.22 7.02 0.15 -1.26 -4.73 113.70 114.25 1aq4 s SER 35 Ca 0.66 0.52 0.00 0.00 0.70 0.00 0.00 55.95 57.84 1aq4 s SER 35 Cb -0.08 -0.80 0.00 0.00 -1.71 0.00 0.00 66.02 63.42 1aq4 s SER 35 CO 0.51 -2.30 0.00 0.59 1.20 0.00 0.00 173.24 173.24 1aq4 n ASN 36 N -3.53 -0.93 -4.56 5.45 3.02 -1.26 -4.76 115.26 108.69 1aq4 n ASN 36 Ca 0.11 0.00 -0.58 0.00 -0.03 0.00 0.00 54.58 54.09 1aq4 n ASN 36 Cb 0.60 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.70 1aq4 n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1aq4 n SER 37 N -0.31 0.71 0.25 6.41 7.64 -1.26 -4.80 113.62 122.27 1aq4 n SER 37 Ca 0.00 1.15 0.09 0.00 1.01 0.00 0.00 58.87 61.12 1aq4 n SER 37 Cb 0.00 -1.00 0.64 0.00 -1.01 0.00 0.00 64.21 62.84 1aq4 n SER 37 CO 0.00 0.00 0.00 -0.09 -3.01 0.00 0.00 175.04 171.94 1aq4 h ARG 38 N 3.87 0.00 0.00 1.43 9.65 -1.91 -2.11 114.38 125.31 1aq4 h ARG 38 Ca -0.49 0.00 -0.05 0.00 -1.10 0.00 0.00 59.98 58.34 1aq4 h ARG 38 Cb 1.39 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 29.96 1aq4 h ARG 38 CO 0.74 0.11 -0.22 0.66 2.80 0.00 0.00 179.97 184.06 1aq4 h SER 39 N 0.00 0.00 -0.21 -3.80 4.64 -1.87 -2.93 113.55 109.39 1aq4 h SER 39 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1aq4 h SER 39 Cb 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 1aq4 h SER 39 CO 0.01 0.22 0.00 0.00 -0.87 0.00 0.00 176.83 176.19 1aq4 n GLN 40 N -3.75 1.82 -2.34 4.77 6.02 -0.83 -3.64 117.38 119.43 1aq4 n GLN 40 Ca -0.01 -1.68 -0.32 0.00 -0.01 0.00 0.00 57.00 54.97 1aq4 n GLN 40 Cb 0.33 -1.26 -0.03 0.00 1.02 0.00 0.00 30.24 30.29 1aq4 n GLN 40 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1aq4 s ALA 41 N -1.01 3.00 0.36 -1.58 0.00 -0.97 -4.77 121.76 116.78 1aq4 s ALA 41 Ca 0.20 0.24 -0.14 0.00 0.00 0.00 0.00 51.96 52.26 1aq4 s ALA 41 Cb 0.12 -3.15 -0.08 0.00 0.00 0.00 0.00 23.12 20.01 1aq4 s ALA 41 CO 0.16 -0.34 0.76 0.71 0.00 0.00 0.00 175.76 177.05 1aq4 s TYR 42 N -2.56 3.40 -0.02 0.00 1.51 -1.26 -4.64 117.35 113.78 1aq4 s TYR 42 Ca 0.60 1.20 -0.01 0.00 -1.01 0.00 0.00 57.07 57.85 1aq4 s TYR 42 Cb -0.11 -2.53 0.01 0.00 -0.11 0.00 0.00 41.96 39.21 1aq4 s TYR 42 CO 0.32 0.02 0.04 0.21 -1.11 0.00 0.00 175.55 175.02 1aq4 s LYS 43 N -3.25 0.03 -0.05 -0.62 2.20 -1.15 -1.53 119.74 115.37 1aq4 s LYS 43 Ca 0.54 0.07 0.01 0.00 -0.36 0.00 0.00 55.97 56.23 1aq4 s LYS 43 Cb -0.10 -0.01 0.02 0.00 -1.51 0.00 0.00 37.83 36.23 1aq4 s LYS 43 CO 0.21 -0.02 -0.06 0.08 -0.36 0.00 0.00 175.35 175.20 1aq4 s VAL 44 N 0.15 0.68 0.06 4.02 1.01 -0.26 -1.19 120.40 124.86 1aq4 s VAL 44 Ca -0.01 -0.20 0.06 0.00 0.00 0.00 0.00 61.98 61.83 1aq4 s VAL 44 Cb -0.02 -0.69 -0.03 0.00 0.00 0.00 0.00 36.38 35.65 1aq4 s VAL 44 CO -0.00 0.26 -0.16 0.00 0.00 0.00 0.00 175.10 175.19 1aq4 s ALA 45 N 0.94 1.37 -0.13 5.51 0.00 -0.21 -0.10 121.76 129.13 1aq4 s ALA 45 Ca -0.11 -0.97 -0.14 0.00 0.00 0.00 0.00 51.96 50.75 1aq4 s ALA 45 Cb -0.14 -0.20 0.04 0.00 0.00 0.00 0.00 23.12 22.81 1aq4 s ALA 45 CO 0.00 0.26 0.38 0.00 0.00 0.00 0.00 175.76 176.40 1aq4 s SER 47 N 0.06 -0.16 0.13 0.00 1.04 -0.95 -0.93 113.70 112.88 1aq4 s SER 47 Ca -0.01 -0.16 0.07 0.00 0.48 0.00 0.00 55.95 56.33 1aq4 s SER 47 Cb -0.03 0.38 -0.04 0.00 0.10 0.00 0.00 66.02 66.43 1aq4 s SER 47 CO 0.01 -0.64 -0.17 -0.69 0.98 0.00 0.00 173.24 172.73 1aq4 s VAL 48 N -2.62 1.58 0.00 5.02 1.01 -1.26 -1.09 120.40 123.04 1aq4 s VAL 48 Ca -0.04 -1.72 -0.28 0.00 0.00 0.00 0.00 61.98 59.93 1aq4 s VAL 48 Cb -0.01 -1.62 0.08 0.00 0.00 0.00 0.00 36.38 34.84 1aq4 s VAL 48 CO -0.04 -0.28 0.73 0.00 0.00 0.00 0.00 175.10 175.51 1aq4 s ARG 49 N -2.47 1.03 -0.98 2.72 1.70 -0.63 -4.97 118.95 115.35 1aq4 s ARG 49 Ca 0.10 -0.05 -0.23 0.00 -0.47 0.00 0.00 55.73 55.08 1aq4 s ARG 49 Cb -0.07 0.48 0.05 0.00 -0.57 0.00 0.00 34.95 34.85 1aq4 s ARG 49 CO 0.05 -0.38 1.41 -1.14 -1.08 0.00 0.00 175.30 174.15 1aq4 s GLN 50 N -2.21 3.55 0.34 3.89 2.00 -1.26 0.37 119.66 126.34 1aq4 s GLN 50 Ca -0.04 -1.08 0.05 0.00 -2.00 0.00 0.00 55.36 52.29 1aq4 s GLN 50 Cb -0.00 -5.21 0.68 0.00 0.80 0.00 0.00 33.01 29.27 1aq4 s GLN 50 CO -0.01 -2.17 1.92 0.66 -0.50 0.00 0.00 175.29 175.19 1aq4 h SER 51 N 9.75 0.75 -1.40 6.67 4.64 -1.35 -3.46 113.55 129.16 1aq4 h SER 51 Ca 0.15 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.48 1aq4 h SER 51 Cb 1.02 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.96 1aq4 h SER 51 CO 1.39 0.46 0.00 -1.54 -0.87 0.00 0.00 176.83 176.28 1aq4 n SER 52 N -4.50 0.00 -0.09 4.97 3.41 -1.11 -4.98 113.62 111.32 1aq4 n SER 52 Ca 0.13 -0.99 0.00 0.00 -0.26 0.00 0.00 58.87 57.76 1aq4 n SER 52 Cb 0.27 0.00 0.29 0.00 -0.26 0.00 0.00 64.21 64.51 1aq4 n SER 52 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1aq4 h ALA 53 N 1.58 1.44 -0.01 7.33 0.00 -2.03 -3.05 119.26 124.53 1aq4 h ALA 53 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1aq4 h ALA 53 Cb 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1aq4 h ALA 53 CO 0.00 0.44 -0.52 1.04 0.00 0.00 0.00 179.25 180.21 1aq4 n GLN 54 N -4.36 1.72 -4.42 0.00 6.02 -1.26 -4.91 117.38 110.17 1aq4 n GLN 54 Ca 0.04 -0.46 -0.29 0.00 -0.01 0.00 0.00 57.00 56.28 1aq4 n GLN 54 Cb 0.14 -1.27 -0.13 0.00 1.02 0.00 0.00 30.24 30.00 1aq4 n GLN 54 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 1aq4 s ASN 55 N -2.18 3.36 -0.04 1.08 0.01 -1.15 0.88 114.94 116.90 1aq4 s ASN 55 Ca 0.10 -0.72 0.07 0.00 -0.71 0.00 0.00 52.86 51.60 1aq4 s ASN 55 Cb 0.13 -0.26 -0.02 0.00 0.41 0.00 0.00 41.25 41.51 1aq4 s ASN 55 CO 0.52 0.19 -0.24 -0.13 -1.51 0.00 0.00 177.10 175.92 1aq4 s ARG 56 N -2.01 2.34 -0.08 -0.60 0.52 -0.65 -0.94 118.95 117.52 1aq4 s ARG 56 Ca 0.14 -0.89 0.03 0.00 -0.52 0.00 0.00 55.73 54.49 1aq4 s ARG 56 Cb -0.10 -2.14 0.01 0.00 0.52 0.00 0.00 34.95 33.24 1aq4 s ARG 56 CO 0.06 0.50 -0.17 0.21 0.02 0.00 0.00 175.30 175.92 1aq4 s LYS 57 N -0.45 2.29 -0.03 3.54 2.20 0.16 -1.04 119.74 126.41 1aq4 s LYS 57 Ca 0.05 -0.61 -0.05 0.00 -0.36 0.00 0.00 55.97 55.00 1aq4 s LYS 57 Cb -0.11 -1.82 -0.04 0.00 -1.51 0.00 0.00 37.83 34.35 1aq4 s LYS 57 CO 0.01 0.07 0.19 0.71 -0.36 0.00 0.00 175.35 175.97 1aq4 s TYR 58 N 0.59 3.57 -0.21 4.03 1.51 -0.15 -1.60 117.35 125.08 1aq4 s TYR 58 Ca -0.15 0.45 -0.00 0.00 -1.01 0.00 0.00 57.07 56.35 1aq4 s TYR 58 Cb -0.16 -1.89 0.06 0.00 -0.11 0.00 0.00 41.96 39.85 1aq4 s TYR 58 CO 0.05 0.66 -0.03 0.99 -1.11 0.00 0.00 175.55 176.11 1aq4 s THR 59 N -1.25 1.21 0.03 -0.71 2.01 -0.25 -1.65 115.64 115.03 1aq4 s THR 59 Ca 0.24 -0.95 0.04 0.00 0.31 0.00 0.00 61.69 61.33 1aq4 s THR 59 Cb -0.13 -1.52 -0.04 0.00 0.01 0.00 0.00 72.50 70.83 1aq4 s THR 59 CO 0.15 -0.08 -0.04 -0.63 -0.69 0.00 0.00 174.62 173.32 1aq4 s ILE 60 N 1.55 3.82 -0.03 1.82 -1.09 0.08 -2.25 121.20 125.10 1aq4 s ILE 60 Ca -0.03 -0.84 -0.02 0.00 -2.23 0.00 0.00 60.65 57.53 1aq4 s ILE 60 Cb -0.18 -2.72 0.01 0.00 -1.58 0.00 0.00 42.46 37.99 1aq4 s ILE 60 CO -0.07 0.29 0.07 -0.54 -1.23 0.00 0.00 174.94 173.47 1aq4 s LYS 61 N -1.74 0.06 0.01 2.79 1.02 -0.61 -1.05 119.74 120.22 1aq4 s LYS 61 Ca 0.20 0.14 0.01 0.00 0.02 0.00 0.00 55.97 56.34 1aq4 s LYS 61 Cb -0.11 -0.03 -0.01 0.00 -0.52 0.00 0.00 37.83 37.16 1aq4 s LYS 61 CO 0.11 -0.05 -0.04 0.08 -0.92 0.00 0.00 175.35 174.53 1aq4 s VAL 62 N 0.33 0.27 -0.06 3.17 1.01 -0.68 -1.05 120.40 123.40 1aq4 s VAL 62 Ca -0.02 -0.45 0.01 0.00 0.00 0.00 0.00 61.98 61.52 1aq4 s VAL 62 Cb -0.04 -0.29 0.02 0.00 0.00 0.00 0.00 36.38 36.07 1aq4 s VAL 62 CO -0.01 -0.12 -0.08 -1.61 0.00 0.00 0.00 175.10 173.27 1aq4 s GLU 63 N -0.60 1.30 -0.23 2.72 2.02 -0.34 -1.27 118.70 122.30 1aq4 s GLU 63 Ca -0.04 -0.26 -0.01 0.00 0.02 0.00 0.00 54.97 54.67 1aq4 s GLU 63 Cb -0.04 -1.17 0.02 0.00 0.10 0.00 0.00 34.13 33.03 1aq4 s GLU 63 CO -0.00 -0.05 -0.08 0.08 0.02 0.00 0.00 175.26 175.23 1aq4 s VAL 64 N 0.87 2.81 0.39 2.63 1.01 -0.90 -2.94 120.40 124.28 1aq4 s VAL 64 Ca -0.11 -0.95 -0.06 0.00 0.00 0.00 0.00 61.98 60.85 1aq4 s VAL 64 Cb -0.15 -2.38 -0.05 0.00 0.00 0.00 0.00 36.38 33.80 1aq4 s VAL 64 CO 0.01 0.27 0.69 -2.16 0.00 0.00 0.00 175.10 173.92 1aq4 s PRO 65 N 1.34 3.63 -0.48 2.72 0.04 -1.26 -1.16 135.00 139.82 1aq4 s PRO 65 Ca 0.01 0.17 -0.10 0.00 0.04 0.00 0.00 61.00 61.13 1aq4 s PRO 65 Cb -0.16 -2.48 0.12 0.00 0.04 0.00 0.00 34.50 32.02 1aq4 s PRO 65 CO -0.05 -0.00 0.36 0.21 0.04 0.00 0.00 177.00 177.55 1aq4 s LYS 66 N -4.11 2.53 0.25 4.56 2.47 -0.03 -4.97 119.74 120.43 1aq4 s LYS 66 Ca 0.47 -1.79 -0.31 0.00 -1.56 0.00 0.00 55.97 52.78 1aq4 s LYS 66 Cb -0.10 -3.96 -0.11 0.00 -1.46 0.00 0.00 37.83 32.20 1aq4 s LYS 66 CO 0.36 -1.21 1.60 0.08 0.16 0.00 0.00 175.35 176.34 1aq4 s VAL 67 N 1.33 2.22 0.24 4.02 1.01 -1.26 0.97 120.40 128.93 1aq4 s VAL 67 Ca 0.06 0.17 -0.22 0.00 0.00 0.00 0.00 61.98 62.00 1aq4 s VAL 67 Cb -0.26 -3.11 0.04 0.00 0.00 0.00 0.00 36.38 33.04 1aq4 s VAL 67 CO -0.01 0.02 0.68 0.00 0.00 0.00 0.00 175.10 175.80 1aq4 s ALA 68 N 0.42 -1.33 -0.14 5.51 0.00 -0.55 -4.72 121.76 120.95 1aq4 s ALA 68 Ca 0.66 -0.07 -0.03 0.00 0.00 0.00 0.00 51.96 52.52 1aq4 s ALA 68 Cb -0.47 0.86 -0.03 0.00 0.00 0.00 0.00 23.12 23.49 1aq4 s ALA 68 CO 0.41 -0.95 -0.03 0.99 0.00 0.00 0.00 175.76 176.18 1aq4 s THR 69 N -3.87 3.95 -0.17 0.00 2.01 -1.26 -1.10 115.64 115.21 1aq4 s THR 69 Ca 0.08 -0.34 -0.09 0.00 0.31 0.00 0.00 61.69 61.65 1aq4 s THR 69 Cb -0.04 -2.72 -0.05 0.00 0.01 0.00 0.00 72.50 69.70 1aq4 s THR 69 CO 0.01 0.51 0.13 -1.58 -0.69 0.00 0.00 174.62 172.99 1aq4 s GLN 70 N 0.18 3.88 -0.15 4.92 0.74 0.12 -4.92 119.66 124.43 1aq4 s GLN 70 Ca -0.01 -0.20 0.01 0.00 0.05 0.00 0.00 55.36 55.21 1aq4 s GLN 70 Cb -0.14 -3.31 0.02 0.00 1.10 0.00 0.00 33.01 30.68 1aq4 s GLN 70 CO 0.03 0.49 -0.17 0.99 -0.55 0.00 0.00 175.29 176.07 1aq4 s THR 71 N -0.18 1.74 -0.04 -0.34 2.01 -1.26 -0.27 115.64 117.30 1aq4 s THR 71 Ca 0.10 -0.76 -0.02 0.00 0.31 0.00 0.00 61.69 61.33 1aq4 s THR 71 Cb -0.11 -1.59 0.03 0.00 0.01 0.00 0.00 72.50 70.83 1aq4 s THR 71 CO 0.00 0.49 0.05 -0.69 -0.69 0.00 0.00 174.62 173.78 1aq4 s VAL 72 N 1.23 -0.06 -2.01 3.82 1.01 -0.37 -4.83 120.40 119.20 1aq4 s VAL 72 Ca 0.01 0.37 0.00 0.00 0.00 0.00 0.00 61.98 62.36 1aq4 s VAL 72 Cb -0.14 -0.18 0.00 0.00 0.00 0.00 0.00 36.38 36.07 1aq4 s VAL 72 CO -0.08 0.18 0.00 0.61 0.00 0.00 0.00 175.10 175.81 1aq4 n GLY 73 N 5.13 0.92 1.41 4.51 0.00 -1.26 -0.61 105.19 115.29 1aq4 n GLY 73 Ca -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.93 1aq4 n GLY 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aq4 n GLY 74 N -0.69 1.81 3.55 -0.02 0.00 -1.26 -5.01 105.19 103.57 1aq4 n GLY 74 Ca -0.22 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.38 1aq4 n GLY 74 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1aq4 s VAL 75 N -2.36 5.04 -0.10 1.61 1.01 0.22 -5.06 120.40 120.76 1aq4 s VAL 75 Ca 0.00 0.24 -0.04 0.00 0.00 0.00 0.00 61.98 62.19 1aq4 s VAL 75 Cb 0.00 -3.95 -0.04 0.00 0.00 0.00 0.00 36.38 32.39 1aq4 s VAL 75 CO 0.00 -0.22 0.04 -1.83 0.00 0.00 0.00 175.10 173.09 1aq4 s GLU 76 N 2.33 3.20 0.11 2.72 -1.05 -1.26 -1.23 118.70 123.52 1aq4 s GLU 76 Ca 0.17 -0.33 0.07 0.00 -0.15 0.00 0.00 54.97 54.73 1aq4 s GLU 76 Cb -0.16 -2.93 -0.03 0.00 -0.44 0.00 0.00 34.13 30.57 1aq4 s GLU 76 CO 0.13 0.67 -0.18 -0.51 0.95 0.00 0.00 175.26 176.33 1aq4 s LEU 77 N -0.78 2.33 -0.21 1.83 1.43 0.63 -4.94 118.68 118.97 1aq4 s LEU 77 Ca 0.12 -0.71 -0.26 0.00 -1.03 0.00 0.00 54.13 52.25 1aq4 s LEU 77 Cb -0.12 -0.72 -0.00 0.00 0.03 0.00 0.00 46.19 45.38 1aq4 s LEU 77 CO 0.03 -0.02 0.91 -2.84 0.23 0.00 0.00 176.35 174.65 1aq4 s PRO 78 N -2.10 4.26 0.34 1.29 0.02 -1.26 0.12 135.00 137.67 1aq4 s PRO 78 Ca 0.06 1.12 0.06 0.00 0.02 0.00 0.00 61.00 62.26 1aq4 s PRO 78 Cb -0.09 -3.62 -0.03 0.00 0.02 0.00 0.00 34.50 30.79 1aq4 s PRO 78 CO 0.04 -0.48 0.23 0.14 -0.33 0.00 0.00 177.00 176.60 1aq4 s VAL 79 N 2.69 0.14 -0.24 3.83 -7.23 -0.26 -4.69 120.40 114.64 1aq4 s VAL 79 Ca 0.40 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.52 1aq4 s VAL 79 Cb -0.16 -2.46 -0.01 0.00 0.56 0.00 0.00 36.38 34.32 1aq4 s VAL 79 CO 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 175.10 174.89 1aq4 s ALA 80 N -3.43 2.93 0.39 1.32 0.00 -1.24 -1.49 121.76 120.25 1aq4 s ALA 80 Ca 0.36 -1.23 0.11 0.00 0.00 0.00 0.00 51.96 51.20 1aq4 s ALA 80 Cb 0.03 -1.87 0.91 0.00 0.00 0.00 0.00 23.12 22.18 1aq4 s ALA 80 CO 0.23 -0.56 1.92 0.00 0.00 0.00 0.00 175.76 177.35 1aq4 h ALA 81 N 8.15 1.92 -1.98 0.00 0.00 0.33 -3.46 119.26 124.22 1aq4 h ALA 81 Ca -0.38 -0.00 0.24 0.00 0.00 0.00 0.00 54.91 54.76 1aq4 h ALA 81 Cb 1.15 -0.11 -0.10 0.00 0.00 0.00 0.00 17.79 18.73 1aq4 h ALA 81 CO 0.60 -0.11 0.62 1.67 0.00 0.00 0.00 179.25 182.03 1aq4 s TRP 82 N -5.55 -0.10 0.07 0.00 1.48 -1.25 -5.00 118.94 108.59 1aq4 s TRP 82 Ca -0.09 -0.13 0.04 0.00 -1.06 0.00 0.00 56.10 54.86 1aq4 s TRP 82 Cb 0.21 0.60 -0.03 0.00 -1.16 0.00 0.00 33.47 33.09 1aq4 s TRP 82 CO 0.77 -0.61 -0.12 1.03 -4.06 0.00 0.00 176.95 173.96 1aq4 s ARG 83 N -2.94 0.76 -0.17 3.25 0.52 -1.26 -0.85 118.95 118.26 1aq4 s ARG 83 Ca 0.13 -0.95 -0.06 0.00 -0.52 0.00 0.00 55.73 54.33 1aq4 s ARG 83 Cb 0.01 -0.66 -0.04 0.00 0.52 0.00 0.00 34.95 34.79 1aq4 s ARG 83 CO -0.00 0.14 0.03 0.45 0.02 0.00 0.00 175.30 175.93 1aq4 s SER 84 N -1.84 5.34 -0.16 0.23 0.15 -0.31 -4.96 113.70 112.15 1aq4 s SER 84 Ca -0.02 0.02 -0.01 0.00 0.70 0.00 0.00 55.95 56.64 1aq4 s SER 84 Cb -0.09 -1.88 -0.01 0.00 -1.71 0.00 0.00 66.02 62.34 1aq4 s SER 84 CO 0.02 0.19 -0.10 -0.31 1.20 0.00 0.00 173.24 174.23 1aq4 s TYR 85 N 0.26 2.86 -0.15 3.44 1.51 -1.26 -2.12 117.35 121.89 1aq4 s TYR 85 Ca 0.01 -0.78 -0.02 0.00 -1.01 0.00 0.00 57.07 55.27 1aq4 s TYR 85 Cb -0.13 -1.93 -0.02 0.00 -0.11 0.00 0.00 41.96 39.77 1aq4 s TYR 85 CO 0.01 -0.34 -0.07 -1.17 -1.11 0.00 0.00 175.55 172.87 1aq4 s LEU 86 N 0.75 3.01 -0.11 -1.29 2.96 -0.40 -5.00 118.68 118.60 1aq4 s LEU 86 Ca -0.05 -0.23 -0.01 0.00 -0.22 0.00 0.00 54.13 53.63 1aq4 s LEU 86 Cb -0.15 -1.71 0.03 0.00 0.50 0.00 0.00 46.19 44.85 1aq4 s LEU 86 CO 0.02 0.15 -0.06 0.20 -1.32 0.00 0.00 176.35 175.34 1aq4 s ASN 87 N 0.46 2.18 0.06 3.68 0.01 -1.26 -1.68 114.94 118.39 1aq4 s ASN 87 Ca -0.06 -0.32 0.06 0.00 -0.71 0.00 0.00 52.86 51.83 1aq4 s ASN 87 Cb -0.15 -0.79 -0.03 0.00 0.41 0.00 0.00 41.25 40.70 1aq4 s ASN 87 CO 0.04 -0.14 -0.16 0.00 -1.51 0.00 0.00 177.10 175.32 1aq4 s MET 88 N 1.74 1.00 -0.10 -0.60 0.23 -0.21 -4.99 119.30 116.37 1aq4 s MET 88 Ca 0.04 -0.89 0.00 0.00 -1.03 0.00 0.00 55.69 53.82 1aq4 s MET 88 Cb -0.13 -1.06 0.02 0.00 -1.53 0.00 0.00 34.83 32.13 1aq4 s MET 88 CO -0.08 0.26 -0.09 -1.21 -2.03 0.00 0.00 175.02 171.87 1aq4 s GLU 89 N -1.39 1.56 -0.24 3.16 2.02 -1.26 -0.74 118.70 121.81 1aq4 s GLU 89 Ca 0.02 -0.29 0.00 0.00 0.02 0.00 0.00 54.97 54.72 1aq4 s GLU 89 Cb -0.09 -1.53 0.04 0.00 0.10 0.00 0.00 34.13 32.65 1aq4 s GLU 89 CO 0.02 -0.19 -0.09 -1.17 0.02 0.00 0.00 175.26 173.85 1aq4 s LEU 90 N 1.43 3.12 -0.20 1.80 2.96 -0.66 -4.95 118.68 122.19 1aq4 s LEU 90 Ca -0.00 -1.00 -0.13 0.00 -0.22 0.00 0.00 54.13 52.78 1aq4 s LEU 90 Cb -0.13 -1.60 -0.05 0.00 0.50 0.00 0.00 46.19 44.91 1aq4 s LEU 90 CO -0.05 -0.13 0.26 -0.89 -1.32 0.00 0.00 176.35 174.22 1aq4 s THR 91 N 1.25 5.31 -0.11 3.68 2.01 -1.26 -0.97 115.64 125.54 1aq4 s THR 91 Ca -0.02 0.44 -0.01 0.00 0.31 0.00 0.00 61.69 62.42 1aq4 s THR 91 Cb -0.17 -3.60 0.03 0.00 0.01 0.00 0.00 72.50 68.77 1aq4 s THR 91 CO -0.06 0.35 -0.03 -0.63 -0.69 0.00 0.00 174.62 173.57 1aq4 s ILE 92 N 0.80 0.70 0.72 1.82 1.01 -0.20 -4.98 121.20 121.07 1aq4 s ILE 92 Ca 0.14 -0.20 -0.16 0.00 0.00 0.00 0.00 60.65 60.43 1aq4 s ILE 92 Cb -0.13 -0.86 0.03 0.00 0.01 0.00 0.00 42.46 41.50 1aq4 s ILE 92 CO 0.04 0.22 1.18 -2.65 0.00 0.00 0.00 174.94 173.73 1aq4 n PRO 93 N 5.03 0.64 0.00 2.79 -0.02 -1.26 -1.63 135.00 140.55 1aq4 n PRO 93 Ca -0.10 0.28 0.08 0.00 -2.02 0.00 0.00 63.50 61.75 1aq4 n PRO 93 Cb 0.49 -2.42 0.44 0.00 -0.02 0.00 0.00 33.50 31.99 1aq4 n PRO 93 CO 0.00 0.00 0.00 0.44 1.98 0.00 0.00 175.50 177.92 1aq4 n ILE 94 N -2.54 0.42 1.05 4.25 -5.35 0.26 -2.24 119.36 115.21 1aq4 n ILE 94 Ca 0.14 0.11 0.13 0.00 -0.27 0.00 0.00 62.75 62.86 1aq4 n ILE 94 Cb 0.49 -0.83 0.44 0.00 -1.74 0.00 0.00 39.64 38.00 1aq4 n ILE 94 CO 0.00 0.00 0.00 0.49 -1.76 0.00 0.00 176.55 175.28 1aq4 n PHE 95 N -1.23 0.00 -2.10 4.28 3.72 -1.26 -4.86 117.46 116.00 1aq4 n PHE 95 Ca 0.09 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 57.06 1aq4 n PHE 95 Cb 0.12 -0.34 -0.03 0.00 -0.94 0.00 0.00 39.48 38.29 1aq4 n PHE 95 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1aq4 s ALA 96 N -2.93 3.62 0.95 4.37 0.00 -0.95 -5.02 121.76 121.81 1aq4 s ALA 96 Ca 0.14 0.92 -0.12 0.00 0.00 0.00 0.00 51.96 52.90 1aq4 s ALA 96 Cb 0.18 -3.68 0.17 0.00 0.00 0.00 0.00 23.12 19.80 1aq4 s ALA 96 CO 0.60 -1.18 1.05 0.25 0.00 0.00 0.00 175.76 176.48 1aq4 n THR 97 N 5.09 0.00 0.18 0.00 -2.24 -1.26 -4.84 114.28 111.20 1aq4 n THR 97 Ca 0.15 -0.87 0.02 0.00 -2.27 0.00 0.00 64.05 61.09 1aq4 n THR 97 Cb 0.43 -1.51 0.33 0.00 -2.10 0.00 0.00 70.33 67.48 1aq4 n THR 97 CO 0.00 0.00 0.00 0.78 -0.57 0.00 0.00 175.07 175.28 1aq4 h ASN 98 N -1.30 0.00 0.35 3.42 4.21 -1.99 -2.27 115.58 118.01 1aq4 h ASN 98 Ca -0.34 0.00 -0.12 0.00 1.21 0.00 0.00 56.30 57.05 1aq4 h ASN 98 Cb 0.97 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 38.16 1aq4 h ASN 98 CO 0.25 0.41 -0.49 0.28 -1.29 0.00 0.00 177.43 176.60 1aq4 h SER 99 N 0.00 0.17 -0.02 5.81 0.02 -2.00 -1.43 113.55 116.10 1aq4 h SER 99 Ca -0.00 -0.08 -0.19 0.00 -0.84 0.00 0.00 61.79 60.68 1aq4 h SER 99 Cb 0.75 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.24 1aq4 h SER 99 CO 0.05 0.63 -0.66 0.44 -1.14 0.00 0.00 176.83 176.16 1aq4 h ASP 100 N 0.13 0.74 0.01 3.07 3.32 -1.82 -2.96 116.42 118.91 1aq4 h ASP 100 Ca 0.00 -0.44 -0.10 0.00 0.02 0.00 0.00 57.03 56.51 1aq4 h ASP 100 Cb 0.91 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 40.23 1aq4 h ASP 100 CO 0.07 1.20 -0.31 0.00 -1.72 0.00 0.00 179.24 178.49 1aq4 h GLU 102 N 0.38 0.38 -0.36 0.00 5.08 -1.23 -1.96 114.58 116.86 1aq4 h GLU 102 Ca 0.05 -0.13 -0.14 0.00 -1.00 0.00 0.00 59.36 58.14 1aq4 h GLU 102 Cb 0.74 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.95 1aq4 h GLU 102 CO 0.06 0.59 -0.33 1.25 -1.00 0.00 0.00 179.01 179.58 1aq4 h LEU 103 N 0.34 0.92 -0.85 1.33 5.85 -1.30 -1.72 115.31 119.88 1aq4 h LEU 103 Ca 0.05 -0.46 0.04 0.00 0.84 0.00 0.00 57.88 58.36 1aq4 h LEU 103 Cb 0.59 -0.26 -0.05 0.00 0.37 0.00 0.00 40.66 41.31 1aq4 h LEU 103 CO 0.04 1.18 0.54 0.40 -0.34 0.00 0.00 178.44 180.26 1aq4 h ILE 104 N 0.66 1.10 -0.34 4.05 2.04 -1.03 -0.39 117.51 123.60 1aq4 h ILE 104 Ca 0.06 -0.35 -0.09 0.00 1.00 0.00 0.00 64.86 65.49 1aq4 h ILE 104 Cb 0.91 -0.01 -0.02 0.00 -0.74 0.00 0.00 36.82 36.96 1aq4 h ILE 104 CO 0.08 0.19 -0.15 0.58 0.00 0.00 0.00 178.15 178.85 1aq4 h VAL 105 N 1.02 1.25 -0.09 1.67 2.07 -1.10 -1.76 116.25 119.31 1aq4 h VAL 105 Ca 0.35 -1.14 -0.14 0.00 0.82 0.00 0.00 66.70 66.60 1aq4 h VAL 105 Cb 0.07 1.15 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 1aq4 h VAL 105 CO -0.14 0.38 -0.56 0.11 0.02 0.00 0.00 177.57 177.38 1aq4 h LYS 106 N 0.55 0.26 -0.58 1.57 1.57 -0.37 -2.10 116.57 117.47 1aq4 h LYS 106 Ca 0.09 -0.17 -0.06 0.00 -1.87 0.00 0.00 60.65 58.64 1aq4 h LYS 106 Cb 0.57 0.02 -0.03 0.00 0.08 0.00 0.00 32.23 32.88 1aq4 h LYS 106 CO 0.04 0.75 0.10 0.00 -0.57 0.00 0.00 179.45 179.78 1aq4 h ALA 107 N 1.21 1.08 -0.32 3.86 0.00 -0.60 -1.06 119.26 123.43 1aq4 h ALA 107 Ca 0.00 -0.24 -0.17 0.00 0.00 0.00 0.00 54.91 54.50 1aq4 h ALA 107 Cb 1.05 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.60 1aq4 h ALA 107 CO 0.09 0.60 -0.46 0.52 0.00 0.00 0.00 179.25 180.00 1aq4 h MET 108 N 0.88 0.85 -0.26 0.00 2.86 -1.02 -2.30 114.93 115.94 1aq4 h MET 108 Ca 0.18 -0.49 -0.14 0.00 -2.06 0.00 0.00 59.70 57.20 1aq4 h MET 108 Cb 0.37 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.06 1aq4 h MET 108 CO 0.01 1.13 -0.40 1.96 1.06 0.00 0.00 176.91 180.66 1aq4 h GLN 109 N 0.68 0.62 -0.37 1.72 4.20 -1.19 -3.19 115.11 117.58 1aq4 h GLN 109 Ca 0.04 -0.32 -0.15 0.00 0.06 0.00 0.00 58.65 58.28 1aq4 h GLN 109 Cb 1.05 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.83 1aq4 h GLN 109 CO 0.10 0.91 -0.35 0.78 -0.67 0.00 0.00 178.83 179.61 1aq4 h GLY 110 N 1.02 0.97 0.52 3.46 0.00 -1.19 -1.57 103.07 106.28 1aq4 h GLY 110 Ca 0.04 -0.98 0.15 0.00 0.00 0.00 0.00 47.33 46.54 1aq4 h GLY 110 CO 0.08 0.89 0.56 -2.00 0.00 0.00 0.00 176.54 176.07 1aq4 h LEU 111 N 0.70 0.59 -2.20 3.11 5.85 -1.40 -2.35 115.31 119.60 1aq4 h LEU 111 Ca 0.06 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.82 1aq4 h LEU 111 Cb 0.94 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.89 1aq4 h LEU 111 CO 0.09 0.29 0.00 0.18 -0.34 0.00 0.00 178.44 178.66 1aq4 n LEU 112 N -4.55 3.06 -4.75 2.25 4.77 -1.13 -4.22 117.00 112.44 1aq4 n LEU 112 Ca 0.17 -1.42 -0.38 0.00 -0.03 0.00 0.00 56.01 54.35 1aq4 n LEU 112 Cb 0.50 -0.17 0.04 0.00 -2.33 0.00 0.00 43.42 41.46 1aq4 n LEU 112 CO 0.30 0.65 0.96 -0.75 -1.33 0.00 0.00 177.39 177.21 1aq4 s LYS 113 N -1.37 3.10 0.29 3.23 2.20 -0.61 -4.74 119.74 121.84 1aq4 s LYS 113 Ca 0.31 2.16 -0.30 0.00 -0.36 0.00 0.00 55.97 57.78 1aq4 s LYS 113 Cb 0.18 -2.20 -0.12 0.00 -1.51 0.00 0.00 37.83 34.19 1aq4 s LYS 113 CO 0.26 -1.20 1.51 -0.25 -0.36 0.00 0.00 175.35 175.31 1aq4 n ASP 114 N -1.13 3.47 0.00 1.43 8.00 -1.26 -2.41 116.55 124.65 1aq4 n ASP 114 Ca 0.11 1.16 0.00 0.00 0.71 0.00 0.00 54.79 56.77 1aq4 n ASP 114 Cb 0.46 -1.54 0.00 0.00 -0.02 0.00 0.00 41.12 40.02 1aq4 n ASP 114 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1aq4 n GLY 115 N 1.92 3.36 3.80 0.44 0.00 -1.26 -5.06 105.19 108.39 1aq4 n GLY 115 Ca 0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 1aq4 n GLY 115 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1aq4 s ASN 116 N -0.99 5.41 0.23 1.61 0.01 -1.01 -4.87 114.94 115.32 1aq4 s ASN 116 Ca 0.00 1.77 -0.10 0.00 -0.71 0.00 0.00 52.86 53.82 1aq4 s ASN 116 Cb 0.00 -2.52 0.33 0.00 0.41 0.00 0.00 41.25 39.47 1aq4 s ASN 116 CO 0.00 -1.42 1.63 -0.65 -1.51 0.00 0.00 177.10 175.15 1aq4 h PRO 117 N -0.19 0.05 0.37 -0.60 0.11 -1.89 -2.88 132.00 126.96 1aq4 h PRO 117 Ca -0.45 -0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.64 1aq4 h PRO 117 Cb 1.22 -0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1aq4 h PRO 117 CO 0.56 0.03 -0.18 0.82 -0.21 0.00 0.00 178.00 179.02 1aq4 h ILE 118 N 0.05 0.61 0.00 4.15 5.03 -1.93 -2.11 117.51 123.31 1aq4 h ILE 118 Ca 0.36 -0.43 -0.01 0.00 -0.12 0.00 0.00 64.86 64.65 1aq4 h ILE 118 Cb 0.58 0.82 -0.00 0.00 -3.03 0.00 0.00 36.82 35.19 1aq4 h ILE 118 CO -0.66 0.08 -0.06 1.55 -0.68 0.00 0.00 178.15 178.38 1aq4 h PRO 119 N -0.76 0.00 0.00 2.37 0.13 -1.73 -2.17 132.00 129.84 1aq4 h PRO 119 Ca -0.05 0.00 -0.18 0.00 -0.87 0.00 0.00 66.00 64.90 1aq4 h PRO 119 Cb 0.52 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.62 1aq4 h PRO 119 CO 0.08 0.06 -0.85 0.77 -0.23 0.00 0.00 178.00 177.84 1aq4 h SER 120 N 0.00 0.00 -0.07 1.44 0.02 -1.40 -2.06 113.55 111.48 1aq4 h SER 120 Ca -0.00 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 60.90 1aq4 h SER 120 Cb 0.16 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.70 1aq4 h SER 120 CO 0.01 0.85 -0.15 0.00 -1.14 0.00 0.00 176.83 176.40 1aq4 h ALA 121 N 1.15 0.11 0.31 3.77 0.00 -0.75 -3.19 119.26 120.66 1aq4 h ALA 121 Ca -0.01 -0.35 -0.01 0.00 0.00 0.00 0.00 54.91 54.54 1aq4 h ALA 121 Cb 1.51 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.28 1aq4 h ALA 121 CO 0.11 0.01 -0.19 0.82 0.00 0.00 0.00 179.25 180.00 1aq4 h ILE 122 N -0.27 0.60 0.00 0.00 2.04 -1.51 0.12 117.51 118.48 1aq4 h ILE 122 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1aq4 h ILE 122 Cb 0.74 0.60 0.00 0.00 -0.74 0.00 0.00 36.82 37.42 1aq4 h ILE 122 CO 0.03 0.00 0.03 0.00 0.00 0.00 0.00 178.15 178.21 1aq4 h ALA 123 N 0.19 1.02 -0.24 1.87 0.00 -1.49 -1.76 119.26 118.86 1aq4 h ALA 123 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1aq4 h ALA 123 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1aq4 h ALA 123 CO 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 179.25 179.26 1aq4 n ALA 124 N -1.87 2.59 -3.39 0.00 0.00 -0.86 -4.96 120.51 112.02 1aq4 n ALA 124 Ca -0.02 -1.88 -0.24 0.00 0.00 0.00 0.00 53.44 51.30 1aq4 n ALA 124 Cb 0.07 -0.54 0.06 0.00 0.00 0.00 0.00 19.45 19.04 1aq4 n ALA 124 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1aq4 n ASN 125 N -0.29 -6.11 -4.17 0.00 3.02 -0.66 -4.96 115.26 102.09 1aq4 n ASN 125 Ca 0.16 -0.45 -0.23 0.00 -0.03 0.00 0.00 54.58 54.03 1aq4 n ASN 125 Cb 0.67 -4.86 -0.09 0.00 -0.61 0.00 0.00 39.78 34.89 1aq4 n ASN 125 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1aq4 s SER 126 N -3.05 2.39 0.00 6.41 0.01 0.36 -5.03 113.70 114.78 1aq4 s SER 126 Ca 0.48 -1.58 0.00 0.00 1.31 0.00 0.00 55.95 56.16 1aq4 s SER 126 Cb -0.21 0.34 0.00 0.00 0.21 0.00 0.00 66.02 66.36 1aq4 s SER 126 CO 0.59 -0.85 0.00 0.61 0.41 0.00 0.00 173.24 174.00 1aq4 n GLY 127 N -0.78 5.18 3.88 3.44 0.00 -1.26 -4.17 105.19 111.48 1aq4 n GLY 127 Ca -0.04 -2.00 -0.34 0.00 0.00 0.00 0.00 46.02 43.65 1aq4 n GLY 127 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1aq4 s ILE 128 N 1.58 5.13 0.00 -0.61 -1.09 -1.26 -4.77 121.20 120.18 1aq4 s ILE 128 Ca 0.00 0.33 0.00 0.00 -2.23 0.00 0.00 60.65 58.75 1aq4 s ILE 128 Cb 0.00 -3.63 0.00 0.00 -1.58 0.00 0.00 42.46 37.25 1aq4 s ILE 128 CO 0.00 0.24 0.00 0.00 -1.23 0.00 0.00 174.94 173.95