#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aq4 n SER 2 N 0.00 0.00 -0.76 0.00 2.88 -1.26 -5.00 113.62 109.48 1aq4 n SER 2 Ca 0.00 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.66 1aq4 n SER 2 Cb 0.00 0.00 0.32 0.00 -0.75 0.00 0.00 64.21 63.78 1aq4 n SER 2 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 1aq4 n ASN 3 N 0.00 2.32 -4.10 -3.46 0.23 -1.26 -4.65 115.26 104.34 1aq4 n ASN 3 Ca 0.00 -1.78 -0.42 0.00 -0.53 0.00 0.00 54.58 51.84 1aq4 n ASN 3 Cb 0.00 -0.08 0.00 0.00 -2.08 0.00 0.00 39.78 37.62 1aq4 n ASN 3 CO 0.00 0.00 0.00 0.33 -0.93 0.00 0.00 177.26 176.66 1aq4 n PHE 4 N 0.78 4.03 -4.53 -2.53 -0.00 -1.26 -4.87 117.46 109.07 1aq4 n PHE 4 Ca 0.17 -2.92 -0.25 0.00 -0.00 0.00 0.00 57.45 54.45 1aq4 n PHE 4 Cb 0.46 -2.57 -0.11 0.00 -0.00 0.00 0.00 39.48 37.26 1aq4 n PHE 4 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.76 177.71 1aq4 s THR 5 N 3.54 1.60 0.42 -2.13 -4.23 -1.26 -4.83 115.64 108.76 1aq4 s THR 5 Ca 0.50 -2.01 -0.16 0.00 -1.18 0.00 0.00 61.69 58.83 1aq4 s THR 5 Cb 0.09 -2.86 -0.09 0.00 1.34 0.00 0.00 72.50 70.98 1aq4 s THR 5 CO -0.01 -0.02 0.87 0.00 -0.54 0.00 0.00 174.62 174.91 1aq4 s GLN 6 N -3.79 4.01 0.15 3.99 -2.07 -1.26 -4.56 119.66 116.12 1aq4 s GLN 6 Ca 0.35 0.83 -0.11 0.00 -1.82 0.00 0.00 55.36 54.62 1aq4 s GLN 6 Cb 0.09 -2.27 0.00 0.00 -1.09 0.00 0.00 33.01 29.74 1aq4 s GLN 6 CO 0.16 -0.05 0.31 -0.59 -1.32 0.00 0.00 175.29 173.80 1aq4 s PHE 7 N -2.29 0.23 -0.36 9.60 -0.71 -0.73 -5.00 117.98 118.74 1aq4 s PHE 7 Ca 0.57 -0.60 -0.20 0.00 -1.04 0.00 0.00 56.93 55.66 1aq4 s PHE 7 Cb -0.10 0.03 0.00 0.00 -1.21 0.00 0.00 43.02 41.74 1aq4 s PHE 7 CO 0.23 -0.71 0.59 0.54 -1.34 0.00 0.00 175.22 174.53 1aq4 s VAL 8 N -3.92 4.93 -0.03 -2.49 0.11 -1.26 -0.92 120.40 116.82 1aq4 s VAL 8 Ca 0.12 0.49 -0.22 0.00 -2.93 0.00 0.00 61.98 59.44 1aq4 s VAL 8 Cb 0.03 -4.04 -0.23 0.00 -1.53 0.00 0.00 36.38 30.60 1aq4 s VAL 8 CO -0.04 -0.29 1.06 0.25 -3.33 0.00 0.00 175.10 172.76 1aq4 h LEU 9 N 9.29 0.35 -7.83 2.54 5.85 -0.67 -3.42 115.31 121.43 1aq4 h LEU 9 Ca -0.27 -0.76 -0.67 0.00 0.84 0.00 0.00 57.88 57.02 1aq4 h LEU 9 Cb 1.11 -0.11 -0.37 0.00 0.37 0.00 0.00 40.66 41.66 1aq4 h LEU 9 CO 0.82 1.07 -0.75 -0.69 -0.34 0.00 0.00 178.44 178.54 1aq4 s VAL 10 N -3.18 2.35 -0.70 1.05 1.01 -0.60 -4.96 120.40 115.37 1aq4 s VAL 10 Ca -0.15 -1.87 -0.25 0.00 0.00 0.00 0.00 61.98 59.72 1aq4 s VAL 10 Cb 0.02 -2.51 0.05 0.00 0.00 0.00 0.00 36.38 33.94 1aq4 s VAL 10 CO 0.77 -0.26 1.12 -0.62 0.00 0.00 0.00 175.10 176.12 1aq4 s ASP 11 N 1.09 6.17 -0.42 3.32 2.15 -1.26 -0.52 116.67 127.20 1aq4 s ASP 11 Ca -0.01 -0.70 0.02 0.00 0.43 0.00 0.00 52.55 52.29 1aq4 s ASP 11 Cb -0.20 -2.49 0.51 0.00 -0.30 0.00 0.00 42.92 40.45 1aq4 s ASP 11 CO -0.06 -1.64 1.83 0.59 -0.17 0.00 0.00 175.17 175.72 1aq4 n ASN 12 N 8.54 4.48 -2.93 -0.34 3.02 -1.26 -4.90 115.26 121.87 1aq4 n ASN 12 Ca -0.00 -3.39 -0.09 0.00 -0.03 0.00 0.00 54.58 51.07 1aq4 n ASN 12 Cb 0.47 -0.83 0.01 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 -0.79 -1.21 4.93 7.41 0.00 -1.26 -3.58 105.19 110.69 1aq4 n GLY 13 Ca 0.50 1.17 0.00 0.00 0.00 0.00 0.00 46.02 47.69 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 -0.47 0.00 3.22 -0.02 0.00 -1.26 -4.82 105.19 101.84 1aq4 n GLY 14 Ca 0.09 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.73 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 0.00 3.62 0.00 2.61 -4.23 -1.24 -4.40 115.64 112.00 1aq4 s THR 15 Ca 0.00 -1.40 0.00 0.00 -1.18 0.00 0.00 61.69 59.11 1aq4 s THR 15 Cb 0.00 -3.16 0.00 0.00 1.34 0.00 0.00 72.50 70.68 1aq4 s THR 15 CO 0.00 -0.32 0.00 0.61 -0.54 0.00 0.00 174.62 174.37 1aq4 n GLY 16 N 4.75 1.00 3.78 3.99 0.00 -1.26 -4.79 105.19 112.66 1aq4 n GLY 16 Ca -0.10 -0.53 -0.37 0.00 0.00 0.00 0.00 46.02 45.02 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 -2.61 6.79 -0.36 1.61 1.11 -1.26 -4.36 116.67 117.59 1aq4 s ASP 17 Ca 0.00 2.07 -0.11 0.00 0.18 0.00 0.00 52.55 54.69 1aq4 s ASP 17 Cb 0.00 -2.59 0.02 0.00 1.07 0.00 0.00 42.92 41.42 1aq4 s ASP 17 CO 0.00 -0.47 0.19 -0.69 1.18 0.00 0.00 175.17 175.38 1aq4 s VAL 18 N -1.60 4.61 0.14 -1.27 1.01 0.32 -4.93 120.40 118.68 1aq4 s VAL 18 Ca 0.57 -0.72 0.04 0.00 0.00 0.00 0.00 61.98 61.87 1aq4 s VAL 18 Cb -0.23 -3.51 -0.04 0.00 0.00 0.00 0.00 36.38 32.60 1aq4 s VAL 18 CO 0.29 -0.14 0.13 0.42 0.00 0.00 0.00 175.10 175.80 1aq4 s THR 19 N 1.58 4.54 -0.02 3.92 -4.23 -1.26 0.10 115.64 120.26 1aq4 s THR 19 Ca 0.03 -0.99 0.04 0.00 -1.18 0.00 0.00 61.69 59.58 1aq4 s THR 19 Cb -0.18 -3.29 -0.01 0.00 1.34 0.00 0.00 72.50 70.36 1aq4 s THR 19 CO 0.07 -0.06 -0.13 0.54 -0.54 0.00 0.00 174.62 174.50 1aq4 s VAL 20 N -1.67 1.07 0.14 2.29 0.11 -0.10 -4.45 120.40 117.80 1aq4 s VAL 20 Ca 0.31 -0.55 0.09 0.00 -2.93 0.00 0.00 61.98 58.90 1aq4 s VAL 20 Cb -0.11 -0.91 -0.04 0.00 -1.53 0.00 0.00 36.38 33.79 1aq4 s VAL 20 CO 0.23 0.31 -0.21 0.00 -3.33 0.00 0.00 175.10 172.10 1aq4 s ALA 21 N -0.10 2.10 0.14 1.54 0.00 -0.77 -1.77 121.76 122.90 1aq4 s ALA 21 Ca 0.01 -1.44 -0.35 0.00 0.00 0.00 0.00 51.96 50.19 1aq4 s ALA 21 Cb -0.07 -0.26 -0.15 0.00 0.00 0.00 0.00 23.12 22.64 1aq4 s ALA 21 CO 0.00 0.36 1.50 -2.30 0.00 0.00 0.00 175.76 175.32 1aq4 n PRO 22 N 0.63 1.84 0.00 0.00 -0.02 -1.26 -1.99 135.00 134.20 1aq4 n PRO 22 Ca -0.16 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 61.98 1aq4 n PRO 22 Cb 0.55 -2.39 0.00 0.00 -0.02 0.00 0.00 33.50 31.64 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 3.10 0.01 -3.63 2.55 3.41 -0.23 -4.85 113.62 113.98 1aq4 n SER 23 Ca 0.17 -0.19 -0.05 0.00 -0.26 0.00 0.00 58.87 58.55 1aq4 n SER 23 Cb 0.26 0.31 -0.05 0.00 -0.26 0.00 0.00 64.21 64.47 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 -0.31 -0.14 -0.01 4.04 3.84 -1.21 -4.98 114.94 116.16 1aq4 s ASN 24 Ca 0.00 0.19 0.02 0.00 0.21 0.00 0.00 52.86 53.28 1aq4 s ASN 24 Cb 0.00 0.16 0.03 0.00 -0.55 0.00 0.00 41.25 40.89 1aq4 s ASN 24 CO 0.00 -0.11 0.96 0.33 -2.79 0.00 0.00 177.10 175.50 1aq4 n PHE 25 N 0.89 0.00 -1.99 0.43 -0.00 -1.26 -0.88 117.46 114.65 1aq4 n PHE 25 Ca -0.05 -0.12 -0.41 0.00 -0.00 0.00 0.00 57.45 56.87 1aq4 n PHE 25 Cb 0.58 -0.06 -0.02 0.00 -0.00 0.00 0.00 39.48 39.98 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 -0.33 3.62 -1.22 3.13 0.00 -1.26 -2.60 121.76 123.10 1aq4 s ALA 26 Ca 0.04 1.36 0.00 0.00 0.00 0.00 0.00 51.96 53.35 1aq4 s ALA 26 Cb 0.03 -3.56 0.00 0.00 0.00 0.00 0.00 23.12 19.59 1aq4 s ALA 26 CO 0.00 -0.77 0.00 0.09 0.00 0.00 0.00 175.76 175.08 1aq4 n ASN 27 N 1.97 -4.27 -0.95 0.00 3.02 -1.26 -3.03 115.26 110.73 1aq4 n ASN 27 Ca 0.05 0.16 -0.12 0.00 -0.03 0.00 0.00 54.58 54.65 1aq4 n ASN 27 Cb 0.40 -3.16 -0.05 0.00 -0.61 0.00 0.00 39.78 36.37 1aq4 n ASN 27 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1aq4 n GLY 28 N -1.24 1.19 3.13 7.41 0.00 -1.07 -4.98 105.19 109.63 1aq4 n GLY 28 Ca -0.14 -0.47 -0.34 0.00 0.00 0.00 0.00 46.02 45.08 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 -2.46 2.72 0.05 1.61 1.01 -1.17 -4.64 120.40 117.53 1aq4 s VAL 29 Ca 0.00 -1.58 -0.31 0.00 0.00 0.00 0.00 61.98 60.09 1aq4 s VAL 29 Cb 0.00 -2.63 -0.06 0.00 0.00 0.00 0.00 36.38 33.69 1aq4 s VAL 29 CO 0.00 -0.17 1.31 0.00 0.00 0.00 0.00 175.10 176.25 1aq4 s ALA 30 N 1.17 3.52 0.09 5.51 0.00 -0.05 -4.03 121.76 127.97 1aq4 s ALA 30 Ca -0.04 0.92 0.08 0.00 0.00 0.00 0.00 51.96 52.92 1aq4 s ALA 30 Cb -0.20 -3.52 -0.03 0.00 0.00 0.00 0.00 23.12 19.36 1aq4 s ALA 30 CO -0.03 -0.66 -0.21 -2.00 0.00 0.00 0.00 175.76 172.86 1aq4 s GLU 31 N 1.57 1.17 -0.01 0.00 2.12 -0.06 -1.03 118.70 122.47 1aq4 s GLU 31 Ca 0.62 -1.12 0.01 0.00 0.36 0.00 0.00 54.97 54.83 1aq4 s GLU 31 Cb -0.32 -1.41 0.01 0.00 0.26 0.00 0.00 34.13 32.67 1aq4 s GLU 31 CO 0.28 0.33 -0.01 -1.58 -0.54 0.00 0.00 175.26 173.74 1aq4 s TRP 32 N -1.09 0.21 0.09 5.30 0.51 -0.22 -1.07 118.94 122.66 1aq4 s TRP 32 Ca 0.07 -0.01 0.01 0.00 -2.12 0.00 0.00 56.10 54.04 1aq4 s TRP 32 Cb -0.10 -0.21 -0.04 0.00 -0.81 0.00 0.00 33.47 32.32 1aq4 s TRP 32 CO 0.04 -0.04 -0.04 0.96 -0.51 0.00 0.00 176.95 177.35 1aq4 s ILE 33 N 0.32 0.49 0.65 2.03 -0.00 -0.84 -1.04 121.20 122.81 1aq4 s ILE 33 Ca -0.03 -1.89 -0.06 0.00 -0.00 0.00 0.00 60.65 58.67 1aq4 s ILE 33 Cb -0.05 -1.67 0.04 0.00 -0.00 0.00 0.00 42.46 40.78 1aq4 s ILE 33 CO -0.01 -0.88 0.95 -0.94 -0.00 0.00 0.00 174.94 174.07 1aq4 s SER 34 N -3.01 5.16 -1.09 4.36 1.04 -1.02 -1.84 113.70 117.30 1aq4 s SER 34 Ca 0.11 0.52 -0.19 0.00 0.48 0.00 0.00 55.95 56.87 1aq4 s SER 34 Cb 0.06 -1.33 -0.06 0.00 0.10 0.00 0.00 66.02 64.79 1aq4 s SER 34 CO -0.06 -1.35 2.00 -1.20 0.98 0.00 0.00 173.24 173.61 1aq4 n SER 35 N -2.74 3.26 -3.23 7.02 7.64 -1.26 -4.75 113.62 119.56 1aq4 n SER 35 Ca 0.07 -2.76 -0.19 0.00 1.01 0.00 0.00 58.87 57.00 1aq4 n SER 35 Cb 0.59 -1.43 -0.08 0.00 -1.01 0.00 0.00 64.21 62.28 1aq4 n SER 35 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1aq4 n ASN 36 N 8.10 -0.73 -4.77 6.43 4.13 -1.26 -5.06 115.26 122.09 1aq4 n ASN 36 Ca 0.50 -3.19 -0.36 0.00 1.68 0.00 0.00 54.58 53.21 1aq4 n ASN 36 Cb 0.41 1.70 -0.00 0.00 -1.54 0.00 0.00 39.78 40.35 1aq4 n ASN 36 CO 0.00 0.00 0.00 -0.94 0.28 0.00 0.00 177.26 176.60 1aq4 s SER 37 N -3.33 5.93 0.66 6.41 1.04 -1.26 -4.78 113.70 118.38 1aq4 s SER 37 Ca 0.40 2.23 0.35 0.00 0.48 0.00 0.00 55.95 59.40 1aq4 s SER 37 Cb 0.02 -2.59 1.88 0.00 0.10 0.00 0.00 66.02 65.43 1aq4 s SER 37 CO 0.28 -1.08 2.06 -0.09 0.98 0.00 0.00 173.24 175.40 1aq4 h ARG 38 N 1.58 0.00 0.00 4.02 9.65 -1.97 -0.83 114.38 126.83 1aq4 h ARG 38 Ca -0.50 0.00 -0.12 0.00 -1.10 0.00 0.00 59.98 58.26 1aq4 h ARG 38 Cb 1.25 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 29.82 1aq4 h ARG 38 CO 0.58 0.00 -0.57 0.66 2.80 0.00 0.00 179.97 183.44 1aq4 h SER 39 N 0.00 0.00 -0.22 -3.80 4.64 -1.88 -3.31 113.55 108.98 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 0.45 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.54 1aq4 h SER 39 CO 0.00 0.57 0.00 0.00 -0.87 0.00 0.00 176.83 176.53 1aq4 n GLN 40 N -3.38 2.27 -2.85 4.77 6.02 -0.38 -3.98 117.38 119.86 1aq4 n GLN 40 Ca 0.01 -1.73 -0.33 0.00 -0.01 0.00 0.00 57.00 54.93 1aq4 n GLN 40 Cb 0.70 -1.21 -0.07 0.00 1.02 0.00 0.00 30.24 30.69 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 -0.94 3.09 0.56 -1.58 0.00 -0.83 -4.82 121.76 117.23 1aq4 s ALA 41 Ca 0.17 0.38 -0.15 0.00 0.00 0.00 0.00 51.96 52.35 1aq4 s ALA 41 Cb 0.09 -3.11 -0.06 0.00 0.00 0.00 0.00 23.12 20.04 1aq4 s ALA 41 CO 0.12 0.16 1.01 0.71 0.00 0.00 0.00 175.76 177.76 1aq4 s TYR 42 N -2.09 3.37 -0.10 0.00 1.51 -1.26 -4.65 117.35 114.13 1aq4 s TYR 42 Ca 0.60 1.45 -0.09 0.00 -1.01 0.00 0.00 57.07 58.01 1aq4 s TYR 42 Cb -0.10 -2.83 0.03 0.00 -0.11 0.00 0.00 41.96 38.95 1aq4 s TYR 42 CO 0.15 -0.61 0.27 0.21 -1.11 0.00 0.00 175.55 174.46 1aq4 s LYS 43 N -4.29 0.31 -0.03 -0.62 2.20 -1.05 -2.42 119.74 113.84 1aq4 s LYS 43 Ca 0.59 0.38 0.03 0.00 -0.36 0.00 0.00 55.97 56.61 1aq4 s LYS 43 Cb -0.11 0.14 0.00 0.00 -1.51 0.00 0.00 37.83 36.35 1aq4 s LYS 43 CO 0.37 -0.04 -0.11 0.08 -0.36 0.00 0.00 175.35 175.29 1aq4 s VAL 44 N 0.18 0.92 -0.00 4.02 1.01 -0.20 -1.49 120.40 124.84 1aq4 s VAL 44 Ca -0.00 -0.43 0.02 0.00 0.00 0.00 0.00 61.98 61.57 1aq4 s VAL 44 Cb -0.02 -0.81 -0.01 0.00 0.00 0.00 0.00 36.38 35.54 1aq4 s VAL 44 CO 0.00 0.28 -0.07 0.00 0.00 0.00 0.00 175.10 175.31 1aq4 s ALA 45 N 0.19 0.58 -0.05 5.51 0.00 0.11 -1.06 121.76 127.04 1aq4 s ALA 45 Ca -0.04 -0.32 -0.06 0.00 0.00 0.00 0.00 51.96 51.55 1aq4 s ALA 45 Cb -0.10 -0.14 0.01 0.00 0.00 0.00 0.00 23.12 22.90 1aq4 s ALA 45 CO 0.01 0.13 0.15 0.00 0.00 0.00 0.00 175.76 176.05 1aq4 s SER 47 N -0.23 -0.40 -0.02 0.00 1.04 -0.78 -0.87 113.70 112.45 1aq4 s SER 47 Ca -0.03 0.23 0.04 0.00 0.48 0.00 0.00 55.95 56.67 1aq4 s SER 47 Cb -0.02 0.45 -0.01 0.00 0.10 0.00 0.00 66.02 66.54 1aq4 s SER 47 CO 0.00 -0.63 -0.14 -0.69 0.98 0.00 0.00 173.24 172.77 1aq4 s VAL 48 N -1.95 1.14 0.01 5.02 1.01 -1.26 -0.67 120.40 123.70 1aq4 s VAL 48 Ca -0.08 -0.60 -0.07 0.00 0.00 0.00 0.00 61.98 61.24 1aq4 s VAL 48 Cb -0.01 -0.97 -0.00 0.00 0.00 0.00 0.00 36.38 35.40 1aq4 s VAL 48 CO 0.02 0.33 0.12 0.00 0.00 0.00 0.00 175.10 175.57 1aq4 s ARG 49 N -0.17 0.51 -1.16 2.72 1.70 -0.47 -4.96 118.95 117.12 1aq4 s ARG 49 Ca 0.02 -0.51 -0.18 0.00 -0.47 0.00 0.00 55.73 54.59 1aq4 s ARG 49 Cb -0.07 0.21 0.10 0.00 -0.57 0.00 0.00 34.95 34.61 1aq4 s ARG 49 CO 0.00 -0.12 1.52 -1.14 -1.08 0.00 0.00 175.30 174.48 1aq4 s GLN 50 N -1.73 3.86 0.09 3.89 2.00 -1.26 -0.28 119.66 126.23 1aq4 s GLN 50 Ca -0.12 -1.89 -0.36 0.00 -2.00 0.00 0.00 55.36 50.99 1aq4 s GLN 50 Cb -0.06 -5.31 -0.17 0.00 0.80 0.00 0.00 33.01 28.28 1aq4 s GLN 50 CO -0.00 -2.07 1.57 0.66 -0.50 0.00 0.00 175.29 174.94 1aq4 h SER 51 N 8.18 -1.40 -2.83 6.67 4.64 -1.86 -3.44 113.55 123.52 1aq4 h SER 51 Ca 0.32 0.12 0.00 0.00 -0.47 0.00 0.00 61.79 61.76 1aq4 h SER 51 Cb 0.93 0.47 0.00 0.00 -0.31 0.00 0.00 62.40 63.48 1aq4 h SER 51 CO 1.36 -0.65 0.00 -0.24 -0.87 0.00 0.00 176.83 176.43 1aq4 n SER 52 N -5.55 0.31 0.05 4.97 2.88 -1.22 -4.99 113.62 110.06 1aq4 n SER 52 Ca -0.12 -0.49 -0.08 0.00 -1.33 0.00 0.00 58.87 56.85 1aq4 n SER 52 Cb 0.45 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.79 1aq4 n SER 52 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1aq4 h ALA 53 N -0.07 0.42 -0.29 -1.46 0.00 -2.03 -3.37 119.26 112.47 1aq4 h ALA 53 Ca 0.00 -1.03 0.00 0.00 0.00 0.00 0.00 54.91 53.88 1aq4 h ALA 53 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1aq4 h ALA 53 CO 0.00 1.30 0.00 1.04 0.00 0.00 0.00 179.25 181.59 1aq4 n GLN 54 N -3.30 2.86 -4.25 0.00 6.02 -1.26 -4.95 117.38 112.51 1aq4 n GLN 54 Ca -0.05 -2.39 -0.14 0.00 -0.01 0.00 0.00 57.00 54.42 1aq4 n GLN 54 Cb 0.97 -1.51 -0.10 0.00 1.02 0.00 0.00 30.24 30.62 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 -1.45 1.04 0.02 1.08 0.02 -1.26 -1.05 114.94 113.34 1aq4 s ASN 55 Ca 0.31 -1.24 0.02 0.00 -1.02 0.00 0.00 52.86 50.92 1aq4 s ASN 55 Cb 0.22 0.17 -0.02 0.00 0.02 0.00 0.00 41.25 41.63 1aq4 s ASN 55 CO 0.12 -0.64 -0.06 -0.13 0.02 0.00 0.00 177.10 176.41 1aq4 s ARG 56 N -3.97 0.42 -0.05 -0.60 0.52 -0.74 -3.13 118.95 111.40 1aq4 s ARG 56 Ca 0.28 -0.53 0.01 0.00 -0.52 0.00 0.00 55.73 54.97 1aq4 s ARG 56 Cb 0.07 -0.23 0.02 0.00 0.52 0.00 0.00 34.95 35.33 1aq4 s ARG 56 CO 0.07 0.05 -0.04 0.21 0.02 0.00 0.00 175.30 175.60 1aq4 s LYS 57 N -1.06 0.81 -0.18 3.54 2.20 0.62 -1.70 119.74 123.97 1aq4 s LYS 57 Ca -0.07 -0.08 -0.09 0.00 -0.36 0.00 0.00 55.97 55.37 1aq4 s LYS 57 Cb -0.07 -0.86 -0.05 0.00 -1.51 0.00 0.00 37.83 35.34 1aq4 s LYS 57 CO -0.00 -0.11 0.12 0.71 -0.36 0.00 0.00 175.35 175.71 1aq4 s TYR 58 N 1.04 3.43 -0.22 4.03 1.51 -0.24 -1.37 117.35 125.53 1aq4 s TYR 58 Ca -0.09 0.34 0.00 0.00 -1.01 0.00 0.00 57.07 56.32 1aq4 s TYR 58 Cb -0.14 -2.09 0.03 0.00 -0.11 0.00 0.00 41.96 39.65 1aq4 s TYR 58 CO -0.01 0.38 -0.13 0.99 -1.11 0.00 0.00 175.55 175.68 1aq4 s THR 59 N 0.01 2.39 -0.09 -0.71 2.01 0.15 -1.14 115.64 118.27 1aq4 s THR 59 Ca 0.09 -1.10 0.04 0.00 0.31 0.00 0.00 61.69 61.03 1aq4 s THR 59 Cb -0.11 -2.17 -0.01 0.00 0.01 0.00 0.00 72.50 70.22 1aq4 s THR 59 CO -0.00 0.30 -0.21 -0.63 -0.69 0.00 0.00 174.62 173.39 1aq4 s ILE 60 N 1.27 2.35 -0.06 1.82 1.01 -0.16 -1.86 121.20 125.57 1aq4 s ILE 60 Ca 0.00 -0.94 0.01 0.00 0.00 0.00 0.00 60.65 59.73 1aq4 s ILE 60 Cb -0.16 -1.90 0.02 0.00 0.01 0.00 0.00 42.46 40.43 1aq4 s ILE 60 CO -0.08 0.56 -0.07 -0.54 0.00 0.00 0.00 174.94 174.81 1aq4 s LYS 61 N 0.08 1.14 -0.02 2.79 1.02 -0.23 -0.45 119.74 124.07 1aq4 s LYS 61 Ca -0.09 -0.20 0.06 0.00 0.02 0.00 0.00 55.97 55.76 1aq4 s LYS 61 Cb -0.15 -1.08 -0.01 0.00 -0.52 0.00 0.00 37.83 36.06 1aq4 s LYS 61 CO 0.06 -0.07 -0.21 0.08 -0.92 0.00 0.00 175.35 174.29 1aq4 s VAL 62 N 0.95 1.67 -0.12 3.17 1.01 -0.63 -0.71 120.40 125.73 1aq4 s VAL 62 Ca -0.10 -0.90 0.01 0.00 0.00 0.00 0.00 61.98 60.99 1aq4 s VAL 62 Cb -0.15 -1.39 0.02 0.00 0.00 0.00 0.00 36.38 34.86 1aq4 s VAL 62 CO 0.00 0.47 -0.13 -1.61 0.00 0.00 0.00 175.10 173.83 1aq4 s GLU 63 N -0.43 2.11 -0.27 2.72 2.02 -0.56 -0.81 118.70 123.49 1aq4 s GLU 63 Ca 0.06 -0.50 -0.05 0.00 0.02 0.00 0.00 54.97 54.50 1aq4 s GLU 63 Cb -0.09 -1.90 0.01 0.00 0.10 0.00 0.00 34.13 32.25 1aq4 s GLU 63 CO -0.00 -0.16 0.02 0.08 0.02 0.00 0.00 175.26 175.21 1aq4 s VAL 64 N 1.29 3.53 0.36 2.63 1.01 -0.50 -2.52 120.40 126.20 1aq4 s VAL 64 Ca -0.00 -0.76 -0.03 0.00 0.00 0.00 0.00 61.98 61.19 1aq4 s VAL 64 Cb -0.14 -2.78 -0.04 0.00 0.00 0.00 0.00 36.38 33.43 1aq4 s VAL 64 CO -0.06 0.18 0.62 -2.16 0.00 0.00 0.00 175.10 173.68 1aq4 s PRO 65 N 1.44 3.56 -0.41 2.72 0.04 -1.26 -0.86 135.00 140.23 1aq4 s PRO 65 Ca 0.02 -0.05 -0.05 0.00 0.04 0.00 0.00 61.00 60.96 1aq4 s PRO 65 Cb -0.16 -2.57 0.10 0.00 0.04 0.00 0.00 34.50 31.90 1aq4 s PRO 65 CO -0.01 0.07 0.22 0.21 0.04 0.00 0.00 177.00 177.54 1aq4 s LYS 66 N -4.15 2.26 0.35 4.56 2.47 -0.10 -4.97 119.74 120.15 1aq4 s LYS 66 Ca 0.44 -1.68 -0.27 0.00 -1.56 0.00 0.00 55.97 52.89 1aq4 s LYS 66 Cb -0.10 -3.65 -0.09 0.00 -1.46 0.00 0.00 37.83 32.52 1aq4 s LYS 66 CO 0.36 -1.03 1.15 0.14 0.16 0.00 0.00 175.35 176.13 1aq4 s VAL 67 N 1.25 3.26 0.23 4.02 -7.23 -1.26 0.14 120.40 120.81 1aq4 s VAL 67 Ca 0.05 1.16 -0.12 0.00 -1.81 0.00 0.00 61.98 61.26 1aq4 s VAL 67 Cb -0.23 -3.69 -0.01 0.00 0.56 0.00 0.00 36.38 33.01 1aq4 s VAL 67 CO -0.02 0.19 0.44 0.00 -0.31 0.00 0.00 175.10 175.40 1aq4 s ALA 68 N -1.31 -0.16 -0.17 1.32 0.00 -0.09 -4.66 121.76 116.69 1aq4 s ALA 68 Ca 0.51 -0.90 0.01 0.00 0.00 0.00 0.00 51.96 51.58 1aq4 s ALA 68 Cb -0.32 1.06 0.01 0.00 0.00 0.00 0.00 23.12 23.87 1aq4 s ALA 68 CO 0.41 -0.81 -0.18 0.99 0.00 0.00 0.00 175.76 176.17 1aq4 s THR 69 N -4.01 2.33 -0.06 0.00 2.01 -1.26 -0.44 115.64 114.21 1aq4 s THR 69 Ca 0.22 -0.86 0.05 0.00 0.31 0.00 0.00 61.69 61.41 1aq4 s THR 69 Cb 0.00 -1.98 -0.02 0.00 0.01 0.00 0.00 72.50 70.51 1aq4 s THR 69 CO 0.08 0.52 -0.19 -1.58 -0.69 0.00 0.00 174.62 172.76 1aq4 s GLN 70 N 1.13 2.55 -0.63 4.92 0.74 -0.37 -4.91 119.66 123.10 1aq4 s GLN 70 Ca 0.01 -0.79 -0.21 0.00 0.05 0.00 0.00 55.36 54.42 1aq4 s GLN 70 Cb -0.14 -2.29 0.09 0.00 1.10 0.00 0.00 33.01 31.76 1aq4 s GLN 70 CO -0.07 0.50 0.83 0.99 -0.55 0.00 0.00 175.29 176.99 1aq4 s THR 71 N -0.44 4.59 -0.18 -0.34 2.01 -1.26 -0.34 115.64 119.68 1aq4 s THR 71 Ca 0.05 -0.71 -0.04 0.00 0.31 0.00 0.00 61.69 61.30 1aq4 s THR 71 Cb -0.12 -4.58 -0.02 0.00 0.01 0.00 0.00 72.50 67.79 1aq4 s THR 71 CO 0.02 -1.29 -0.04 -0.69 -0.69 0.00 0.00 174.62 171.93 1aq4 s VAL 72 N 3.33 3.72 -1.51 3.82 1.01 0.87 -4.55 120.40 127.09 1aq4 s VAL 72 Ca 0.17 -0.40 -0.05 0.00 0.00 0.00 0.00 61.98 61.70 1aq4 s VAL 72 Cb -0.21 -2.65 0.02 0.00 0.00 0.00 0.00 36.38 33.54 1aq4 s VAL 72 CO 0.08 0.46 0.46 0.61 0.00 0.00 0.00 175.10 176.71 1aq4 n GLY 73 N 3.98 -0.51 2.34 4.51 0.00 -1.26 -1.13 105.19 113.12 1aq4 n GLY 73 Ca -0.17 0.10 -0.01 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 -1.34 0.40 3.32 -0.02 0.00 -1.26 -5.00 105.19 101.28 1aq4 n GLY 74 Ca -0.12 -0.08 -0.29 0.00 0.00 0.00 0.00 46.02 45.53 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 -1.72 2.00 -0.19 1.61 1.01 -0.29 -5.09 120.40 117.74 1aq4 s VAL 75 Ca 0.00 -1.33 -0.15 0.00 0.00 0.00 0.00 61.98 60.50 1aq4 s VAL 75 Cb 0.00 -1.71 -0.04 0.00 0.00 0.00 0.00 36.38 34.62 1aq4 s VAL 75 CO 0.00 0.32 0.35 -1.61 0.00 0.00 0.00 175.10 174.17 1aq4 s GLU 76 N -1.21 4.21 0.03 2.72 2.02 -1.26 -0.09 118.70 125.12 1aq4 s GLU 76 Ca 0.10 0.15 0.08 0.00 0.02 0.00 0.00 54.97 55.33 1aq4 s GLU 76 Cb -0.10 -3.50 -0.02 0.00 0.10 0.00 0.00 34.13 30.61 1aq4 s GLU 76 CO 0.02 0.07 -0.23 -0.51 0.02 0.00 0.00 175.26 174.63 1aq4 s LEU 77 N 0.98 2.14 0.04 1.80 1.43 0.54 -4.93 118.68 120.68 1aq4 s LEU 77 Ca 0.18 -0.53 -0.31 0.00 -1.03 0.00 0.00 54.13 52.45 1aq4 s LEU 77 Cb -0.14 -1.13 -0.06 0.00 0.03 0.00 0.00 46.19 44.89 1aq4 s LEU 77 CO 0.07 0.22 1.36 -2.16 0.23 0.00 0.00 176.35 176.07 1aq4 s PRO 78 N -1.07 4.32 0.27 1.29 0.04 -1.26 -1.24 135.00 137.35 1aq4 s PRO 78 Ca 0.09 1.96 -0.01 0.00 0.04 0.00 0.00 61.00 63.09 1aq4 s PRO 78 Cb -0.09 -3.44 -0.02 0.00 0.04 0.00 0.00 34.50 30.99 1aq4 s PRO 78 CO 0.01 -0.48 0.30 0.54 0.04 0.00 0.00 177.00 177.41 1aq4 s VAL 79 N 1.78 0.00 -0.22 -0.36 0.11 0.42 -4.74 120.40 117.39 1aq4 s VAL 79 Ca 0.63 -1.82 0.01 0.00 -2.93 0.00 0.00 61.98 57.87 1aq4 s VAL 79 Cb -0.33 -2.48 0.03 0.00 -1.53 0.00 0.00 36.38 32.07 1aq4 s VAL 79 CO 0.28 0.00 -0.13 0.00 -3.33 0.00 0.00 175.10 171.92 1aq4 s ALA 80 N -3.72 2.52 0.28 1.54 0.00 -1.26 -0.91 121.76 120.21 1aq4 s ALA 80 Ca 0.35 -1.42 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1aq4 s ALA 80 Cb 0.03 -1.45 0.52 0.00 0.00 0.00 0.00 23.12 22.22 1aq4 s ALA 80 CO 0.17 -0.70 1.84 0.00 0.00 0.00 0.00 175.76 177.08 1aq4 h ALA 81 N 7.93 1.48 -2.59 0.00 0.00 0.90 -3.46 119.26 123.51 1aq4 h ALA 81 Ca -0.35 0.01 0.13 0.00 0.00 0.00 0.00 54.91 54.70 1aq4 h ALA 81 Cb 1.11 -0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.62 1aq4 h ALA 81 CO 0.57 0.27 0.44 1.67 0.00 0.00 0.00 179.25 182.20 1aq4 s TRP 82 N -5.98 -0.05 0.01 0.00 1.48 -1.23 -5.00 118.94 108.17 1aq4 s TRP 82 Ca -0.12 -0.37 0.01 0.00 -1.06 0.00 0.00 56.10 54.56 1aq4 s TRP 82 Cb 0.22 0.70 -0.01 0.00 -1.16 0.00 0.00 33.47 33.22 1aq4 s TRP 82 CO 0.81 -1.03 -0.03 1.03 -4.06 0.00 0.00 176.95 173.66 1aq4 s ARG 83 N -2.94 0.25 -0.14 3.25 0.52 -1.26 -0.92 118.95 117.71 1aq4 s ARG 83 Ca 0.15 -0.29 -0.05 0.00 -0.52 0.00 0.00 55.73 55.02 1aq4 s ARG 83 Cb -0.03 -0.13 -0.04 0.00 0.52 0.00 0.00 34.95 35.28 1aq4 s ARG 83 CO 0.05 0.03 0.03 0.45 0.02 0.00 0.00 175.30 175.88 1aq4 s SER 84 N -0.58 5.44 -0.12 0.23 0.15 -0.04 -4.95 113.70 113.84 1aq4 s SER 84 Ca -0.04 0.12 0.02 0.00 0.70 0.00 0.00 55.95 56.74 1aq4 s SER 84 Cb -0.04 -1.77 -0.01 0.00 -1.71 0.00 0.00 66.02 62.50 1aq4 s SER 84 CO -0.00 0.28 -0.19 -0.31 1.20 0.00 0.00 173.24 174.22 1aq4 s TYR 85 N -0.26 2.68 -0.15 3.44 1.51 -1.26 -1.41 117.35 121.91 1aq4 s TYR 85 Ca 0.07 -0.90 -0.02 0.00 -1.01 0.00 0.00 57.07 55.21 1aq4 s TYR 85 Cb -0.12 -1.78 -0.02 0.00 -0.11 0.00 0.00 41.96 39.92 1aq4 s TYR 85 CO 0.02 -0.35 -0.07 -1.17 -1.11 0.00 0.00 175.55 172.87 1aq4 s LEU 86 N 0.40 3.04 -0.15 -1.29 2.96 0.01 -4.99 118.68 118.66 1aq4 s LEU 86 Ca -0.14 -0.21 -0.01 0.00 -0.22 0.00 0.00 54.13 53.55 1aq4 s LEU 86 Cb -0.17 -1.72 0.04 0.00 0.50 0.00 0.00 46.19 44.85 1aq4 s LEU 86 CO 0.07 0.17 -0.01 0.20 -1.32 0.00 0.00 176.35 175.45 1aq4 s ASN 87 N 0.37 2.56 0.04 3.68 0.01 -1.26 -1.60 114.94 118.73 1aq4 s ASN 87 Ca -0.07 -0.57 0.06 0.00 -0.71 0.00 0.00 52.86 51.57 1aq4 s ASN 87 Cb -0.15 -0.70 -0.02 0.00 0.41 0.00 0.00 41.25 40.78 1aq4 s ASN 87 CO 0.04 -0.22 -0.18 0.00 -1.51 0.00 0.00 177.10 175.22 1aq4 s MET 88 N 1.78 1.21 -0.07 -0.60 0.23 0.41 -5.00 119.30 117.26 1aq4 s MET 88 Ca 0.01 -0.87 0.02 0.00 -1.03 0.00 0.00 55.69 53.82 1aq4 s MET 88 Cb -0.15 -1.29 0.02 0.00 -1.53 0.00 0.00 34.83 31.88 1aq4 s MET 88 CO -0.07 0.33 -0.10 -1.21 -2.03 0.00 0.00 175.02 171.94 1aq4 s GLU 89 N -1.16 1.47 -0.17 3.16 2.02 -1.26 -0.98 118.70 121.77 1aq4 s GLU 89 Ca 0.05 -0.31 0.01 0.00 0.02 0.00 0.00 54.97 54.74 1aq4 s GLU 89 Cb -0.08 -1.30 0.01 0.00 0.10 0.00 0.00 34.13 32.86 1aq4 s GLU 89 CO 0.02 -0.05 -0.19 -1.17 0.02 0.00 0.00 175.26 173.89 1aq4 s LEU 90 N 0.90 2.20 -0.26 1.80 2.96 -0.29 -4.95 118.68 121.04 1aq4 s LEU 90 Ca -0.11 -0.61 -0.07 0.00 -0.22 0.00 0.00 54.13 53.12 1aq4 s LEU 90 Cb -0.15 -1.50 -0.02 0.00 0.50 0.00 0.00 46.19 45.02 1aq4 s LEU 90 CO 0.01 0.02 0.08 -0.89 -1.32 0.00 0.00 176.35 174.24 1aq4 s THR 91 N 1.19 4.30 -0.11 3.68 2.01 -1.26 -1.08 115.64 124.38 1aq4 s THR 91 Ca 0.02 -0.22 0.03 0.00 0.31 0.00 0.00 61.69 61.83 1aq4 s THR 91 Cb -0.14 -3.04 -0.00 0.00 0.01 0.00 0.00 72.50 69.33 1aq4 s THR 91 CO -0.10 0.30 -0.22 -0.63 -0.69 0.00 0.00 174.62 173.29 1aq4 s ILE 92 N 1.61 2.19 0.71 1.82 1.01 -0.69 -4.96 121.20 122.90 1aq4 s ILE 92 Ca 0.06 -0.97 -0.15 0.00 0.00 0.00 0.00 60.65 59.60 1aq4 s ILE 92 Cb -0.15 -1.85 0.03 0.00 0.01 0.00 0.00 42.46 40.49 1aq4 s ILE 92 CO 0.04 0.55 1.17 -2.16 0.00 0.00 0.00 174.94 174.54 1aq4 s PRO 93 N 0.40 2.32 0.41 2.79 0.04 -1.26 -1.80 135.00 137.90 1aq4 s PRO 93 Ca -0.16 1.62 0.29 0.00 0.04 0.00 0.00 61.00 62.79 1aq4 s PRO 93 Cb -0.17 -1.87 1.29 0.00 0.04 0.00 0.00 34.50 33.79 1aq4 s PRO 93 CO 0.07 -1.67 1.87 -0.84 0.04 0.00 0.00 177.00 176.48 1aq4 h ILE 94 N -0.26 0.00 -0.00 0.56 3.07 -1.42 -2.89 117.51 116.56 1aq4 h ILE 94 Ca -0.47 -0.29 0.00 0.00 1.55 0.00 0.00 64.86 65.65 1aq4 h ILE 94 Cb 1.28 1.12 0.00 0.00 -0.27 0.00 0.00 36.82 38.95 1aq4 h ILE 94 CO 0.51 0.00 -0.00 0.49 -1.05 0.00 0.00 178.15 178.09 1aq4 n PHE 95 N -2.64 0.00 -2.60 0.16 3.72 -1.26 -4.84 117.46 110.00 1aq4 n PHE 95 Ca 0.01 0.00 -0.43 0.00 -0.05 0.00 0.00 57.45 56.98 1aq4 n PHE 95 Cb 0.22 -0.06 -0.02 0.00 -0.94 0.00 0.00 39.48 38.68 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 -2.13 3.48 0.95 4.37 0.00 -1.09 -5.04 121.76 122.30 1aq4 s ALA 96 Ca 0.43 0.42 -0.12 0.00 0.00 0.00 0.00 51.96 52.69 1aq4 s ALA 96 Cb 0.22 -3.48 0.16 0.00 0.00 0.00 0.00 23.12 20.01 1aq4 s ALA 96 CO 0.39 -0.74 1.12 0.99 0.00 0.00 0.00 175.76 177.52 1aq4 s THR 97 N 2.31 2.01 0.25 0.00 2.01 -1.26 -4.85 115.64 116.11 1aq4 s THR 97 Ca 0.50 0.00 -0.02 0.00 0.31 0.00 0.00 61.69 62.49 1aq4 s THR 97 Cb -0.20 -2.65 0.08 0.00 0.01 0.00 0.00 72.50 69.74 1aq4 s THR 97 CO 0.17 -0.00 1.70 0.78 -0.69 0.00 0.00 174.62 176.58 1aq4 h ASN 98 N -1.67 0.72 0.62 3.53 2.35 -1.99 -2.31 115.58 116.83 1aq4 h ASN 98 Ca -0.52 -0.22 -0.04 0.00 -0.55 0.00 0.00 56.30 54.97 1aq4 h ASN 98 Cb 1.33 -0.19 -0.01 0.00 0.05 0.00 0.00 38.32 39.50 1aq4 h ASN 98 CO 0.60 0.87 -0.21 0.77 -1.65 0.00 0.00 177.43 177.81 1aq4 h SER 99 N 0.66 0.00 -0.03 5.81 4.64 -1.99 -1.27 113.55 121.37 1aq4 h SER 99 Ca 0.11 0.00 -0.20 0.00 -0.47 0.00 0.00 61.79 61.23 1aq4 h SER 99 Cb 0.60 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.69 1aq4 h SER 99 CO 0.04 0.21 -0.70 0.44 -0.87 0.00 0.00 176.83 175.95 1aq4 h ASP 100 N 0.00 0.77 0.19 4.97 3.32 -1.82 -3.00 116.42 120.85 1aq4 h ASP 100 Ca -0.00 -0.48 -0.12 0.00 0.02 0.00 0.00 57.03 56.45 1aq4 h ASP 100 Cb 0.58 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.89 1aq4 h ASP 100 CO 0.03 1.25 -0.45 0.00 -1.72 0.00 0.00 179.24 178.35 1aq4 h GLU 102 N 0.26 0.00 -0.14 0.00 5.08 -1.20 -2.07 114.58 116.51 1aq4 h GLU 102 Ca 0.02 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.22 1aq4 h GLU 102 Cb 0.89 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.14 1aq4 h GLU 102 CO 0.07 0.28 -0.58 1.25 -1.00 0.00 0.00 179.01 179.03 1aq4 h LEU 103 N 0.00 0.50 -0.27 1.33 5.85 -1.35 -1.60 115.31 119.77 1aq4 h LEU 103 Ca -0.00 -0.28 -0.11 0.00 0.84 0.00 0.00 57.88 58.34 1aq4 h LEU 103 Cb 0.62 -0.14 -0.00 0.00 0.37 0.00 0.00 40.66 41.50 1aq4 h LEU 103 CO 0.04 0.97 -0.25 0.40 -0.34 0.00 0.00 178.44 179.26 1aq4 h ILE 104 N 0.34 1.31 -0.44 4.05 2.04 -1.28 -1.75 117.51 121.78 1aq4 h ILE 104 Ca 0.00 -1.41 -0.02 0.00 1.00 0.00 0.00 64.86 64.44 1aq4 h ILE 104 Cb 1.11 1.62 -0.02 0.00 -0.74 0.00 0.00 36.82 38.79 1aq4 h ILE 104 CO 0.10 0.44 0.20 0.58 0.00 0.00 0.00 178.15 179.48 1aq4 h VAL 105 N 0.36 1.19 -0.49 1.67 2.07 -1.30 -2.18 116.25 117.57 1aq4 h VAL 105 Ca 0.04 -0.54 -0.03 0.00 0.82 0.00 0.00 66.70 67.00 1aq4 h VAL 105 Cb 0.81 0.73 -0.02 0.00 -1.52 0.00 0.00 31.29 31.28 1aq4 h VAL 105 CO 0.06 0.21 0.17 0.11 0.02 0.00 0.00 177.57 178.14 1aq4 h LYS 106 N 0.57 0.71 -0.60 1.57 1.57 -1.27 -1.90 116.57 117.21 1aq4 h LYS 106 Ca 0.15 -0.11 -0.08 0.00 -1.87 0.00 0.00 60.65 58.74 1aq4 h LYS 106 Cb 0.13 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 1aq4 h LYS 106 CO -0.02 0.60 0.06 0.00 -0.57 0.00 0.00 179.45 179.52 1aq4 h ALA 107 N 1.50 0.81 0.00 3.86 0.00 -0.97 -1.73 119.26 122.72 1aq4 h ALA 107 Ca 0.17 -0.28 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 1aq4 h ALA 107 Cb 0.17 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1aq4 h ALA 107 CO -0.01 0.60 -0.31 0.52 0.00 0.00 0.00 179.25 180.04 1aq4 h MET 108 N 0.93 0.00 0.01 0.00 2.86 -0.87 -1.64 114.93 116.22 1aq4 h MET 108 Ca 0.18 0.00 -0.17 0.00 -2.06 0.00 0.00 59.70 57.65 1aq4 h MET 108 Cb 0.48 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.16 1aq4 h MET 108 CO 0.02 0.31 -0.67 1.96 1.06 0.00 0.00 176.91 179.60 1aq4 h GLN 109 N 0.00 0.44 -0.47 1.72 4.20 -1.17 -3.16 115.11 116.67 1aq4 h GLN 109 Ca -0.00 -0.48 -0.10 0.00 0.06 0.00 0.00 58.65 58.12 1aq4 h GLN 109 Cb 0.77 0.14 -0.02 0.00 0.30 0.00 0.00 27.48 28.67 1aq4 h GLN 109 CO 0.04 1.14 -0.11 0.78 -0.67 0.00 0.00 178.83 180.01 1aq4 h GLY 110 N -0.06 0.93 0.18 3.46 0.00 -1.23 -2.07 103.07 104.29 1aq4 h GLY 110 Ca -0.09 -0.72 0.11 0.00 0.00 0.00 0.00 47.33 46.63 1aq4 h GLY 110 CO 0.13 0.66 0.11 -2.00 0.00 0.00 0.00 176.54 175.45 1aq4 h LEU 111 N 0.78 -0.02 -1.42 3.11 5.85 -1.34 -2.55 115.31 119.71 1aq4 h LEU 111 Ca 0.13 0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.96 1aq4 h LEU 111 Cb 0.62 0.16 0.00 0.00 0.37 0.00 0.00 40.66 41.81 1aq4 h LEU 111 CO 0.04 0.00 0.00 0.18 -0.34 0.00 0.00 178.44 178.32 1aq4 n LEU 112 N -5.14 2.19 -4.73 2.25 4.77 -1.15 -4.36 117.00 110.82 1aq4 n LEU 112 Ca 0.08 -0.80 -0.39 0.00 -0.03 0.00 0.00 56.01 54.88 1aq4 n LEU 112 Cb 0.32 -0.05 0.04 0.00 -2.33 0.00 0.00 43.42 41.40 1aq4 n LEU 112 CO 0.17 0.40 0.94 1.17 -1.33 0.00 0.00 177.39 178.74 1aq4 n LYS 113 N 0.69 1.62 -1.69 3.23 4.81 -0.79 -4.77 118.16 121.27 1aq4 n LYS 113 Ca 0.17 0.60 -0.44 0.00 -0.87 0.00 0.00 58.31 57.77 1aq4 n LYS 113 Cb 0.45 -2.54 -0.02 0.00 0.02 0.00 0.00 35.03 32.94 1aq4 n LYS 113 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1aq4 n ASP 114 N -0.97 2.98 0.00 3.14 8.00 -1.26 -2.19 116.55 126.25 1aq4 n ASP 114 Ca 0.11 1.14 0.00 0.00 0.71 0.00 0.00 54.79 56.75 1aq4 n ASP 114 Cb 0.45 -1.46 0.00 0.00 -0.02 0.00 0.00 41.12 40.08 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 2.13 2.36 3.84 0.44 0.00 -1.26 -5.04 105.19 107.66 1aq4 n GLY 115 Ca 0.11 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.27 5.73 0.17 1.61 0.01 -0.93 -4.90 114.94 114.36 1aq4 s ASN 116 Ca 0.00 1.51 -0.26 0.00 -0.71 0.00 0.00 52.86 53.40 1aq4 s ASN 116 Cb 0.00 -2.45 0.03 0.00 0.41 0.00 0.00 41.25 39.24 1aq4 s ASN 116 CO 0.00 -1.20 1.56 -0.65 -1.51 0.00 0.00 177.10 175.30 1aq4 h PRO 117 N -0.55 -0.20 0.49 -0.60 0.11 -1.89 -2.91 132.00 126.45 1aq4 h PRO 117 Ca -0.44 0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.66 1aq4 h PRO 117 Cb 1.20 0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.36 1aq4 h PRO 117 CO 0.59 -0.13 -0.23 0.82 -0.21 0.00 0.00 178.00 178.84 1aq4 h ILE 118 N -0.21 0.50 -0.07 4.15 2.04 -1.94 -1.90 117.51 120.08 1aq4 h ILE 118 Ca 0.18 -0.19 0.02 0.00 1.00 0.00 0.00 64.86 65.87 1aq4 h ILE 118 Cb 0.56 0.59 -0.00 0.00 -0.74 0.00 0.00 36.82 37.22 1aq4 h ILE 118 CO -0.72 0.03 0.12 1.55 0.00 0.00 0.00 178.15 179.13 1aq4 h PRO 119 N -0.77 0.00 -0.09 2.37 0.13 -1.76 -1.65 132.00 130.23 1aq4 h PRO 119 Ca -0.07 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.86 1aq4 h PRO 119 Cb 0.56 0.00 0.01 0.00 0.13 0.00 0.00 31.00 31.70 1aq4 h PRO 119 CO 0.11 0.00 -0.73 0.77 -0.23 0.00 0.00 178.00 177.92 1aq4 h SER 120 N 0.00 0.80 0.02 1.44 0.02 -1.29 -2.50 113.55 112.05 1aq4 h SER 120 Ca 0.04 -0.67 -0.00 0.00 -0.84 0.00 0.00 61.79 60.32 1aq4 h SER 120 Cb 0.27 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.57 1aq4 h SER 120 CO -0.00 1.35 -0.01 0.00 -1.14 0.00 0.00 176.83 177.03 1aq4 h ALA 121 N 0.47 -0.03 -0.03 3.77 0.00 -0.50 -3.04 119.26 119.91 1aq4 h ALA 121 Ca -0.06 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.76 1aq4 h ALA 121 Cb 1.37 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 19.15 1aq4 h ALA 121 CO 0.15 -0.41 -0.11 0.82 0.00 0.00 0.00 179.25 179.70 1aq4 h ILE 122 N -0.24 0.71 0.00 0.00 2.04 -1.48 -1.68 117.51 116.87 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 0.23 0.71 0.00 0.00 -0.74 0.00 0.00 36.82 37.02 1aq4 h ILE 122 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178.15 178.15 1aq4 h ALA 123 N 0.81 1.00 -0.21 1.87 0.00 -1.50 -2.49 119.26 118.74 1aq4 h ALA 123 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1aq4 h ALA 123 Cb 0.24 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1aq4 h ALA 123 CO -0.13 0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.12 1aq4 n ALA 124 N -1.83 2.16 -3.61 0.00 0.00 -0.70 -4.98 120.51 111.55 1aq4 n ALA 124 Ca -0.01 -1.04 -0.21 0.00 0.00 0.00 0.00 53.44 52.18 1aq4 n ALA 124 Cb 0.09 -0.29 0.06 0.00 0.00 0.00 0.00 19.45 19.32 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 0.20 -2.52 -4.34 0.00 3.02 -0.93 -4.99 115.26 105.71 1aq4 n ASN 125 Ca 0.07 -0.71 -0.18 0.00 -0.03 0.00 0.00 54.58 53.73 1aq4 n ASN 125 Cb 0.35 -4.56 -0.10 0.00 -0.61 0.00 0.00 39.78 34.86 1aq4 n ASN 125 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 1aq4 s SER 126 N -4.12 1.58 0.52 6.41 0.15 -0.80 -5.06 113.70 112.39 1aq4 s SER 126 Ca 0.15 -1.40 0.06 0.00 0.70 0.00 0.00 55.95 55.46 1aq4 s SER 126 Cb -0.07 0.11 0.06 0.00 -1.71 0.00 0.00 66.02 64.41 1aq4 s SER 126 CO 0.77 -0.71 0.47 0.61 1.20 0.00 0.00 173.24 175.59 1aq4 n GLY 127 N -0.54 2.57 3.76 9.45 0.00 -1.26 -4.41 105.19 114.75 1aq4 n GLY 127 Ca -0.01 -2.28 -0.39 0.00 0.00 0.00 0.00 46.02 43.35 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 -2.52 4.83 0.00 -0.61 1.09 -1.26 -4.82 121.20 117.90 1aq4 s ILE 128 Ca 0.36 1.41 0.00 0.00 -1.10 0.00 0.00 60.65 61.32 1aq4 s ILE 128 Cb -0.03 -4.01 0.00 0.00 -1.06 0.00 0.00 42.46 37.36 1aq4 s ILE 128 CO 0.23 0.40 0.00 0.00 -0.10 0.00 0.00 174.94 175.46