#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h3n n PRO 2 N 0.00 -0.18 -0.28 3.69 -0.02 -1.26 -4.84 135.00 132.11 2h3n n PRO 2 Ca 0.00 -0.05 -0.08 0.00 -2.02 0.00 0.00 63.50 61.35 2h3n n PRO 2 Cb 0.00 -1.15 -0.04 0.00 -0.02 0.00 0.00 33.50 32.29 2h3n n PRO 2 CO 0.00 0.00 0.00 -0.39 1.98 0.00 0.00 175.50 177.09 2h3n h VAL 3 N -1.15 0.04 -3.89 -1.45 -1.51 -1.97 -3.42 116.25 102.90 2h3n h VAL 3 Ca -0.43 0.00 -0.69 0.00 -1.23 0.00 0.00 66.70 64.35 2h3n h VAL 3 Cb 1.34 0.04 -0.21 0.00 -2.13 0.00 0.00 31.29 30.34 2h3n h VAL 3 CO 0.25 0.00 -0.75 -0.76 -1.23 0.00 0.00 177.57 175.07 2h3n s LEU 4 N -10.61 2.86 -0.03 4.19 1.43 -1.26 -0.31 118.68 114.95 2h3n s LEU 4 Ca -0.14 -0.20 0.05 0.00 -1.03 0.00 0.00 54.13 52.81 2h3n s LEU 4 Cb 0.14 -1.62 -0.01 0.00 0.03 0.00 0.00 46.19 44.73 2h3n s LEU 4 CO 0.66 0.32 -0.18 -2.28 0.23 0.00 0.00 176.35 175.09 2h3n s HIS 5 N -0.83 1.72 -0.02 0.29 5.65 0.14 -4.95 115.29 117.30 2h3n s HIS 5 Ca 0.13 -0.41 -0.01 0.00 0.25 0.00 0.00 55.06 55.02 2h3n s HIS 5 Cb -0.11 -1.13 0.01 0.00 -1.18 0.00 0.00 32.58 30.17 2h3n s HIS 5 CO 0.03 -0.10 0.05 -0.65 -0.65 0.00 0.00 174.74 173.42 2h3n s GLN 6 N -0.22 0.03 0.34 2.88 -0.21 -1.26 -0.87 119.66 120.35 2h3n s GLN 6 Ca 0.02 0.11 -0.29 0.00 0.02 0.00 0.00 55.36 55.23 2h3n s GLN 6 Cb -0.09 -0.05 -0.11 0.00 1.00 0.00 0.00 33.01 33.76 2h3n s GLN 6 CO 0.01 -0.05 1.40 -2.14 -2.12 0.00 0.00 175.29 172.39 2h3n s PRO 7 N 0.34 4.24 0.37 2.91 0.02 -1.26 -4.89 135.00 136.73 2h3n s PRO 7 Ca -0.03 2.38 0.04 0.00 0.02 0.00 0.00 61.00 63.41 2h3n s PRO 7 Cb -0.04 -3.03 0.71 0.00 0.02 0.00 0.00 34.50 32.16 2h3n s PRO 7 CO -0.01 -0.36 2.02 -1.35 -0.33 0.00 0.00 177.00 176.97 2h3n h PRO 8 N 3.44 0.74 -3.27 5.54 0.11 -2.00 -3.45 132.00 133.11 2h3n h PRO 8 Ca -0.49 -0.04 -0.14 0.00 0.11 0.00 0.00 66.00 65.43 2h3n h PRO 8 Cb 1.23 -0.17 -0.21 0.00 0.11 0.00 0.00 31.00 31.96 2h3n h PRO 8 CO 0.67 0.49 -0.40 0.00 -0.21 0.00 0.00 178.00 178.54 2h3n s ALA 9 N -5.66 -0.54 0.00 -0.75 0.00 -1.26 -5.09 121.76 108.47 2h3n s ALA 9 Ca -0.09 0.17 -0.08 0.00 0.00 0.00 0.00 51.96 51.96 2h3n s ALA 9 Cb 0.18 0.01 0.00 0.00 0.00 0.00 0.00 23.12 23.31 2h3n s ALA 9 CO 0.76 -0.21 0.16 -1.64 0.00 0.00 0.00 175.76 174.82 2h3n s MET 10 N -1.11 0.52 0.01 0.00 -1.94 -1.26 -5.18 119.30 110.35 2h3n s MET 10 Ca -0.12 -0.40 -0.09 0.00 -1.71 0.00 0.00 55.69 53.37 2h3n s MET 10 Cb -0.06 0.22 0.01 0.00 2.01 0.00 0.00 34.83 37.01 2h3n s MET 10 CO 0.02 -0.13 0.19 -1.54 -0.01 0.00 0.00 175.02 173.55 2h3n s SER 11 N -1.45 -0.02 0.11 3.03 1.04 -1.26 -5.12 113.70 110.04 2h3n s SER 11 Ca -0.14 -0.18 -0.25 0.00 0.48 0.00 0.00 55.95 55.86 2h3n s SER 11 Cb -0.07 0.25 0.07 0.00 0.10 0.00 0.00 66.02 66.37 2h3n s SER 11 CO 0.01 -0.43 0.61 -0.55 0.98 0.00 0.00 173.24 173.86 2h3n s SER 12 N -1.54 -0.58 0.58 7.02 0.15 -1.26 -5.13 113.70 112.94 2h3n s SER 12 Ca -0.12 0.16 -0.10 0.00 0.70 0.00 0.00 55.95 56.58 2h3n s SER 12 Cb -0.06 0.58 -0.04 0.00 -1.71 0.00 0.00 66.02 64.79 2h3n s SER 12 CO 0.01 -0.88 0.97 0.00 1.20 0.00 0.00 173.24 174.53 2h3n s ALA 13 N -3.16 3.17 0.43 5.45 0.00 -1.26 -5.01 121.76 121.38 2h3n s ALA 13 Ca -0.02 -0.17 -0.24 0.00 0.00 0.00 0.00 51.96 51.53 2h3n s ALA 13 Cb -0.01 -2.96 -0.10 0.00 0.00 0.00 0.00 23.12 20.05 2h3n s ALA 13 CO -0.08 -0.57 1.07 1.28 0.00 0.00 0.00 175.76 177.46 2h3n n LEU 14 N -2.54 2.98 0.00 0.00 4.77 -1.26 -2.56 117.00 118.39 2h3n n LEU 14 Ca 0.05 1.04 0.00 0.00 -0.03 0.00 0.00 56.01 57.07 2h3n n LEU 14 Cb 0.54 -1.39 0.00 0.00 -2.33 0.00 0.00 43.42 40.24 2h3n n LEU 14 CO 0.56 -1.30 0.00 0.61 -1.33 0.00 0.00 177.39 175.93 2h3n n GLY 15 N 1.10 2.82 3.29 -0.72 0.00 0.18 -4.89 105.19 106.97 2h3n n GLY 15 Ca 0.09 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.88 2h3n n GLY 15 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2h3n n THR 16 N -2.00 0.00 -5.02 2.61 -2.24 -1.06 -3.92 114.28 102.65 2h3n n THR 16 Ca 0.00 -1.02 -0.30 0.00 -2.27 0.00 0.00 64.05 60.47 2h3n n THR 16 Cb 0.00 -1.36 -0.17 0.00 -2.10 0.00 0.00 70.33 66.70 2h3n n THR 16 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 2h3n s THR 17 N -3.16 1.77 0.15 4.28 2.01 -1.26 -1.26 115.64 118.18 2h3n s THR 17 Ca 0.61 -0.85 0.07 0.00 0.31 0.00 0.00 61.69 61.83 2h3n s THR 17 Cb -0.02 -1.55 -0.04 0.00 0.01 0.00 0.00 72.50 70.90 2h3n s THR 17 CO 0.42 0.50 -0.15 0.27 -0.69 0.00 0.00 174.62 174.97 2h3n s ILE 18 N 0.42 1.52 -0.18 1.82 -4.36 -0.52 -4.98 121.20 114.92 2h3n s ILE 18 Ca -0.17 -1.91 -0.01 0.00 -0.26 0.00 0.00 60.65 58.29 2h3n s ILE 18 Cb -0.17 -1.75 0.05 0.00 1.25 0.00 0.00 42.46 41.83 2h3n s ILE 18 CO 0.07 -0.47 -0.02 -0.60 0.24 0.00 0.00 174.94 174.16 2h3n s ARG 19 N -3.03 1.16 0.30 0.37 3.52 -1.26 -1.13 118.95 118.88 2h3n s ARG 19 Ca 0.14 -0.53 -0.21 0.00 -0.13 0.00 0.00 55.73 55.00 2h3n s ARG 19 Cb -0.03 -2.08 -0.09 0.00 -1.56 0.00 0.00 34.95 31.18 2h3n s ARG 19 CO 0.04 -0.52 0.82 -0.51 -0.81 0.00 0.00 175.30 174.32 2h3n s LEU 20 N 1.68 4.22 -0.04 -0.88 1.02 0.50 -4.90 118.68 120.28 2h3n s LEU 20 Ca -0.01 1.54 0.06 0.00 0.02 0.00 0.00 54.13 55.74 2h3n s LEU 20 Cb -0.16 -3.96 -0.02 0.00 0.02 0.00 0.00 46.19 42.07 2h3n s LEU 20 CO -0.07 -0.11 -0.20 -0.89 0.02 0.00 0.00 176.35 175.10 2h3n s THR 21 N -1.75 2.57 -0.24 5.49 2.01 -1.26 -2.07 115.64 120.39 2h3n s THR 21 Ca 0.50 -0.91 0.01 0.00 0.31 0.00 0.00 61.69 61.60 2h3n s THR 21 Cb -0.15 -1.96 0.06 0.00 0.01 0.00 0.00 72.50 70.46 2h3n s THR 21 CO 0.20 0.58 -0.05 0.00 -0.69 0.00 0.00 174.62 174.66 2h3n s THR 23 N 1.39 4.35 -0.15 0.00 2.01 -0.05 -0.14 115.64 123.05 2h3n s THR 23 Ca -0.06 -0.19 -0.12 0.00 0.31 0.00 0.00 61.69 61.63 2h3n s THR 23 Cb -0.19 -2.94 -0.05 0.00 0.01 0.00 0.00 72.50 69.33 2h3n s THR 23 CO -0.06 0.47 0.25 -0.22 -0.69 0.00 0.00 174.62 174.38 2h3n s LEU 24 N 0.39 4.28 0.24 4.42 2.96 -0.91 0.27 118.68 130.33 2h3n s LEU 24 Ca -0.00 0.50 -0.31 0.00 -0.22 0.00 0.00 54.13 54.09 2h3n s LEU 24 Cb -0.13 -2.30 -0.14 0.00 0.50 0.00 0.00 46.19 44.12 2h3n s LEU 24 CO 0.02 0.18 1.31 -1.14 -1.32 0.00 0.00 176.35 175.39 2h3n n ARG 25 N 3.19 1.79 0.00 1.98 0.63 0.58 -4.80 116.66 120.03 2h3n n ARG 25 Ca -0.14 0.64 0.00 0.00 -0.92 0.00 0.00 57.85 57.43 2h3n n ARG 25 Cb 0.52 -2.23 0.00 0.00 0.45 0.00 0.00 32.46 31.21 2h3n n ARG 25 CO 0.00 0.00 0.00 0.27 -2.51 0.00 0.00 177.63 175.39 2h3n n ASN 26 N 1.92 0.00 -1.50 6.15 0.23 -1.26 -1.66 115.26 119.14 2h3n n ASN 26 Ca 0.12 0.00 0.10 0.00 -0.53 0.00 0.00 54.58 54.27 2h3n n ASN 26 Cb 0.30 0.00 0.34 0.00 -2.08 0.00 0.00 39.78 38.35 2h3n n ASN 26 CO 0.00 0.00 0.00 -0.90 -0.93 0.00 0.00 177.26 175.43 2h3n n ASP 27 N -0.65 4.40 -3.93 0.53 5.75 -1.26 -4.89 116.55 116.51 2h3n n ASP 27 Ca 0.00 -2.25 -0.10 0.00 -0.01 0.00 0.00 54.79 52.43 2h3n n ASP 27 Cb 0.00 -0.54 -0.11 0.00 -1.03 0.00 0.00 41.12 39.43 2h3n n ASP 27 CO 0.00 0.00 0.00 -1.00 -0.11 0.00 0.00 177.20 176.09 2h3n s HIS 28 N -1.48 0.14 -0.35 2.11 3.76 -0.66 -5.14 115.29 113.67 2h3n s HIS 28 Ca 0.50 -0.30 -0.13 0.00 -0.15 0.00 0.00 55.06 54.99 2h3n s HIS 28 Cb 0.30 -0.11 -0.01 0.00 1.11 0.00 0.00 32.58 33.87 2h3n s HIS 28 CO 0.29 -0.18 0.23 0.34 -0.85 0.00 0.00 174.74 174.57 2h3n s ASP 29 N -1.13 5.96 0.38 1.40 -1.08 -1.26 -4.84 116.67 116.09 2h3n s ASP 29 Ca -0.12 -0.55 0.27 0.00 -0.52 0.00 0.00 52.55 51.64 2h3n s ASP 29 Cb -0.07 -2.11 1.24 0.00 -1.46 0.00 0.00 42.92 40.52 2h3n s ASP 29 CO -0.00 -0.27 1.83 -0.29 0.52 0.00 0.00 175.17 176.96 2h3n h ILE 30 N 5.56 0.00 0.00 4.11 2.10 -1.89 -2.32 117.51 125.07 2h3n h ILE 30 Ca -0.30 -0.23 0.00 0.00 1.08 0.00 0.00 64.86 65.41 2h3n h ILE 30 Cb 1.15 1.00 0.00 0.00 -1.09 0.00 0.00 36.82 37.88 2h3n h ILE 30 CO 0.65 0.00 0.00 0.61 -1.08 0.00 0.00 178.15 178.33 2h3n n GLY 31 N -0.34 -0.68 0.39 8.18 0.00 -1.26 -1.88 105.19 109.60 2h3n n GLY 31 Ca 0.01 -0.04 0.06 0.00 0.00 0.00 0.00 46.02 46.05 2h3n n GLY 31 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2h3n n VAL 32 N -1.37 0.00 -4.43 1.61 0.31 -0.87 -5.01 118.33 108.57 2h3n n VAL 32 Ca 0.03 -0.42 -0.26 0.00 -0.01 0.00 0.00 64.34 63.69 2h3n n VAL 32 Cb 0.09 1.20 -0.11 0.00 -0.91 0.00 0.00 33.84 34.11 2h3n n VAL 32 CO 0.00 0.00 0.00 -0.31 -1.32 0.00 0.00 176.83 175.20 2h3n s TYR 33 N -1.40 2.34 0.08 3.52 1.51 -0.79 -4.98 117.35 117.64 2h3n s TYR 33 Ca 0.13 -0.33 -0.04 0.00 -1.01 0.00 0.00 57.07 55.82 2h3n s TYR 33 Cb 0.11 -1.09 -0.05 0.00 -0.11 0.00 0.00 41.96 40.81 2h3n s TYR 33 CO 0.26 0.59 0.29 -1.12 -1.11 0.00 0.00 175.55 174.46 2h3n s SER 34 N -3.06 6.45 -0.19 2.29 0.01 -1.26 -4.80 113.70 113.13 2h3n s SER 34 Ca 0.25 0.47 -0.09 0.00 1.31 0.00 0.00 55.95 57.89 2h3n s SER 34 Cb -0.07 -2.04 -0.05 0.00 0.21 0.00 0.00 66.02 64.07 2h3n s SER 34 CO 0.13 0.14 0.11 -0.69 0.41 0.00 0.00 173.24 173.34 2h3n s VAL 35 N -1.52 5.20 -0.04 3.43 1.01 0.75 -2.28 120.40 126.95 2h3n s VAL 35 Ca 0.36 0.11 0.00 0.00 0.00 0.00 0.00 61.98 62.45 2h3n s VAL 35 Cb -0.13 -3.36 -0.03 0.00 0.00 0.00 0.00 36.38 32.86 2h3n s VAL 35 CO 0.24 0.45 -0.02 -0.31 0.00 0.00 0.00 175.10 175.46 2h3n s TYR 36 N 0.33 3.05 -0.03 5.22 1.51 0.68 -0.81 117.35 127.30 2h3n s TYR 36 Ca 0.06 0.09 0.04 0.00 -1.01 0.00 0.00 57.07 56.25 2h3n s TYR 36 Cb -0.11 -1.71 -0.00 0.00 -0.11 0.00 0.00 41.96 40.03 2h3n s TYR 36 CO -0.01 0.43 -0.14 -1.58 -1.11 0.00 0.00 175.55 173.14 2h3n s TRP 37 N -0.96 1.37 0.07 2.71 0.52 -0.67 -0.93 118.94 121.04 2h3n s TRP 37 Ca 0.16 -0.37 0.06 0.00 0.02 0.00 0.00 56.10 55.97 2h3n s TRP 37 Cb -0.11 -0.94 -0.03 0.00 -1.15 0.00 0.00 33.47 31.24 2h3n s TRP 37 CO 0.06 -0.13 -0.16 0.71 0.02 0.00 0.00 176.95 177.45 2h3n s TYR 38 N 0.07 1.41 0.06 -1.98 1.51 0.21 -0.52 117.35 118.11 2h3n s TYR 38 Ca -0.03 -0.41 0.07 0.00 -1.01 0.00 0.00 57.07 55.70 2h3n s TYR 38 Cb -0.10 -0.81 -0.03 0.00 -0.11 0.00 0.00 41.96 40.91 2h3n s TYR 38 CO 0.01 0.09 -0.17 -1.14 -1.11 0.00 0.00 175.55 173.23 2h3n s GLN 39 N -1.54 2.04 -0.16 -0.62 0.74 -0.07 -1.09 119.66 118.97 2h3n s GLN 39 Ca 0.02 -1.01 -0.07 0.00 0.05 0.00 0.00 55.36 54.35 2h3n s GLN 39 Cb -0.09 -2.19 0.07 0.00 1.10 0.00 0.00 33.01 31.90 2h3n s GLN 39 CO 0.02 0.53 0.37 -1.14 -0.55 0.00 0.00 175.29 174.52 2h3n s GLN 40 N -1.60 0.30 0.22 1.67 0.74 -0.48 0.59 119.66 121.11 2h3n s GLN 40 Ca 0.16 0.84 0.05 0.00 0.05 0.00 0.00 55.36 56.45 2h3n s GLN 40 Cb -0.11 0.08 -0.03 0.00 1.10 0.00 0.00 33.01 34.06 2h3n s GLN 40 CO 0.07 -0.21 0.30 1.03 -0.55 0.00 0.00 175.29 175.93 2h3n s ARG 41 N 1.97 3.32 -0.03 1.67 0.52 -1.26 -1.75 118.95 123.39 2h3n s ARG 41 Ca -0.05 -0.78 -0.38 0.00 -0.52 0.00 0.00 55.73 54.00 2h3n s ARG 41 Cb -0.10 -2.84 -0.16 0.00 0.52 0.00 0.00 34.95 32.37 2h3n s ARG 41 CO -0.12 0.45 1.49 -2.30 0.02 0.00 0.00 175.30 174.84 2h3n n PRO 42 N -1.11 1.19 -1.61 3.54 -0.02 -1.26 -1.35 135.00 134.37 2h3n n PRO 42 Ca -0.08 0.43 -0.14 0.00 -2.02 0.00 0.00 63.50 61.69 2h3n n PRO 42 Cb 0.56 -2.10 -0.05 0.00 -0.02 0.00 0.00 33.50 31.90 2h3n n PRO 42 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2h3n n GLY 43 N 3.11 1.06 3.49 -1.23 0.00 -1.26 -5.01 105.19 105.35 2h3n n GLY 43 Ca 0.21 -0.35 -0.24 0.00 0.00 0.00 0.00 46.02 45.64 2h3n n GLY 43 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2h3n s HIS 44 N -2.56 2.17 0.62 1.61 3.76 -0.46 -5.14 115.29 115.29 2h3n s HIS 44 Ca 0.00 -0.64 -0.11 0.00 -0.15 0.00 0.00 55.06 54.17 2h3n s HIS 44 Cb 0.00 -1.27 -0.03 0.00 1.11 0.00 0.00 32.58 32.39 2h3n s HIS 44 CO 0.00 0.39 1.02 -2.14 -0.85 0.00 0.00 174.74 173.16 2h3n s PRO 45 N -3.69 3.47 0.32 8.40 0.02 -1.26 -4.68 135.00 137.58 2h3n s PRO 45 Ca 0.31 0.65 -0.29 0.00 0.02 0.00 0.00 61.00 61.70 2h3n s PRO 45 Cb 0.04 -2.10 -0.10 0.00 0.02 0.00 0.00 34.50 32.36 2h3n s PRO 45 CO 0.14 -0.62 1.33 -2.14 -0.33 0.00 0.00 177.00 175.38 2h3n s PRO 46 N -5.17 4.34 -0.22 5.54 0.02 -1.26 -4.63 135.00 133.61 2h3n s PRO 46 Ca 0.55 2.23 0.01 0.00 0.02 0.00 0.00 61.00 63.81 2h3n s PRO 46 Cb -0.11 -3.08 0.03 0.00 0.02 0.00 0.00 34.50 31.37 2h3n s PRO 46 CO 0.53 -0.23 -0.13 0.50 -0.33 0.00 0.00 177.00 177.34 2h3n s ARG 47 N -1.59 2.75 -0.14 5.54 3.52 0.20 -4.93 118.95 124.30 2h3n s ARG 47 Ca 0.50 -1.01 -0.30 0.00 -0.13 0.00 0.00 55.73 54.80 2h3n s ARG 47 Cb -0.40 -2.79 -0.07 0.00 -1.56 0.00 0.00 34.95 30.13 2h3n s ARG 47 CO 0.52 -0.36 2.12 0.34 -0.81 0.00 0.00 175.30 177.10 2h3n n PHE 48 N 4.58 2.13 -0.09 5.12 7.35 -1.26 -0.89 117.46 134.40 2h3n n PHE 48 Ca -0.18 -0.16 -0.17 0.00 -0.76 0.00 0.00 57.45 56.18 2h3n n PHE 48 Cb 0.47 -2.73 -0.10 0.00 0.35 0.00 0.00 39.48 37.47 2h3n n PHE 48 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 2h3n h LEU 49 N 13.00 0.00 -7.31 -2.13 3.38 -1.15 -3.42 115.31 117.68 2h3n h LEU 49 Ca -0.43 -0.52 0.20 0.00 0.09 0.00 0.00 57.88 57.22 2h3n h LEU 49 Cb 1.25 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.88 2h3n h LEU 49 CO 0.96 1.27 0.61 -1.48 0.09 0.00 0.00 178.44 179.88 2h3n s LEU 50 N -8.01 -0.19 -0.05 1.67 0.05 -1.19 -0.96 118.68 110.00 2h3n s LEU 50 Ca -0.24 -0.19 0.02 0.00 0.05 0.00 0.00 54.13 53.76 2h3n s LEU 50 Cb 0.03 1.85 0.02 0.00 -2.05 0.00 0.00 46.19 46.04 2h3n s LEU 50 CO 0.54 -0.61 -0.08 -0.60 -0.55 0.00 0.00 176.35 175.05 2h3n s ARG 51 N -2.94 1.19 -0.06 1.48 3.52 -0.55 -1.67 118.95 119.92 2h3n s ARG 51 Ca 0.10 -0.23 0.00 0.00 -0.13 0.00 0.00 55.73 55.47 2h3n s ARG 51 Cb 0.00 -1.07 0.02 0.00 -1.56 0.00 0.00 34.95 32.34 2h3n s ARG 51 CO -0.03 -0.04 -0.03 -0.47 -0.81 0.00 0.00 175.30 173.92 2h3n s TYR 52 N 0.80 0.81 -0.10 5.12 5.04 0.01 -1.07 117.35 127.97 2h3n s TYR 52 Ca -0.13 -0.25 -0.05 0.00 -2.44 0.00 0.00 57.07 54.20 2h3n s TYR 52 Cb -0.15 -0.78 -0.04 0.00 0.35 0.00 0.00 41.96 41.34 2h3n s TYR 52 CO 0.02 -0.27 -0.13 0.34 -1.34 0.00 0.00 175.55 174.16 2h3n n PHE 53 N 4.49 0.00 -3.90 4.97 7.35 -0.58 -0.18 117.46 129.61 2h3n n PHE 53 Ca -0.18 0.00 -0.11 0.00 -0.76 0.00 0.00 57.45 56.40 2h3n n PHE 53 Cb 0.50 -0.36 0.01 0.00 0.35 0.00 0.00 39.48 39.99 2h3n n PHE 53 CO 0.00 0.00 0.00 -1.54 -0.76 0.00 0.00 176.76 174.46 2h3n s SER 54 N -5.93 0.39 0.57 -2.13 1.04 -0.91 -4.94 113.70 101.79 2h3n s SER 54 Ca -0.14 -1.33 0.35 0.00 0.48 0.00 0.00 55.95 55.31 2h3n s SER 54 Cb 0.05 0.81 1.62 0.00 0.10 0.00 0.00 66.02 68.59 2h3n s SER 54 CO 0.18 -1.60 2.08 1.56 0.98 0.00 0.00 173.24 176.44 2h3n h GLN 55 N 2.02 0.00 -0.23 4.02 1.08 -1.99 -2.57 115.11 117.45 2h3n h GLN 55 Ca -0.32 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.88 2h3n h GLN 55 Cb 1.25 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.68 2h3n h GLN 55 CO 0.41 0.03 0.00 -1.13 -0.95 0.00 0.00 178.83 177.20 2h3n n SER 56 N -3.19 2.78 -3.35 1.46 3.41 -1.26 -4.74 113.62 108.73 2h3n n SER 56 Ca -0.01 -1.81 -0.22 0.00 -0.26 0.00 0.00 58.87 56.57 2h3n n SER 56 Cb 0.25 -0.15 -0.09 0.00 -0.26 0.00 0.00 64.21 63.96 2h3n n SER 56 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2h3n s ASP 57 N -1.20 1.56 0.14 4.04 2.15 -0.97 -5.12 116.67 117.27 2h3n s ASP 57 Ca 0.25 -2.18 -0.21 0.00 0.43 0.00 0.00 52.55 50.84 2h3n s ASP 57 Cb 0.15 0.11 0.06 0.00 -0.30 0.00 0.00 42.92 42.95 2h3n s ASP 57 CO 0.21 -0.23 0.54 -1.59 -0.17 0.00 0.00 175.17 173.93 2h3n s LYS 58 N 0.90 1.20 -0.10 4.34 -2.85 -1.25 -1.53 119.74 120.45 2h3n s LYS 58 Ca 0.23 -0.52 -0.11 0.00 -1.00 0.00 0.00 55.97 54.57 2h3n s LYS 58 Cb -0.11 0.55 0.03 0.00 -2.06 0.00 0.00 37.83 36.23 2h3n s LYS 58 CO -0.06 -0.50 0.29 -1.54 0.10 0.00 0.00 175.35 173.64 2h3n s SER 59 N -2.70 -0.28 0.26 0.03 1.04 -0.23 -5.02 113.70 106.80 2h3n s SER 59 Ca 0.01 0.51 -0.14 0.00 0.48 0.00 0.00 55.95 56.81 2h3n s SER 59 Cb -0.00 0.56 -0.08 0.00 0.10 0.00 0.00 66.02 66.60 2h3n s SER 59 CO -0.12 -0.15 0.66 -1.10 0.98 0.00 0.00 173.24 173.51 2h3n s GLN 60 N -0.07 3.97 0.62 4.02 -1.52 -1.26 -1.48 119.66 123.94 2h3n s GLN 60 Ca -0.02 0.56 -0.11 0.00 -1.95 0.00 0.00 55.36 53.84 2h3n s GLN 60 Cb -0.03 -2.60 -0.03 0.00 -0.22 0.00 0.00 33.01 30.13 2h3n s GLN 60 CO 0.01 0.27 1.02 0.20 -0.25 0.00 0.00 175.29 176.54 2h3n s GLY 61 N -2.16 1.65 -0.20 3.09 0.00 -0.14 -4.94 107.32 104.62 2h3n s GLY 61 Ca 0.49 -0.15 -0.37 0.00 0.00 0.00 0.00 44.72 44.69 2h3n s GLY 61 CO 0.19 0.13 1.82 -1.05 0.00 0.00 0.00 173.10 174.19 2h3n n PRO 62 N -2.75 1.62 -2.80 2.90 -0.02 -1.26 -1.67 135.00 131.02 2h3n n PRO 62 Ca 0.06 0.59 -0.19 0.00 -2.02 0.00 0.00 63.50 61.94 2h3n n PRO 62 Cb 0.54 -2.36 0.01 0.00 -0.02 0.00 0.00 33.50 31.67 2h3n n PRO 62 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 2h3n n GLN 63 N 6.06 -3.13 -3.53 -0.52 3.00 -1.26 -4.96 117.38 113.04 2h3n n GLN 63 Ca 0.25 0.74 -0.40 0.00 -0.01 0.00 0.00 57.00 57.58 2h3n n GLN 63 Cb 0.21 -5.46 -0.11 0.00 0.00 0.00 0.00 30.24 24.89 2h3n n GLN 63 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 2h3n s VAL 64 N -2.93 5.28 0.57 5.09 1.01 -0.67 -5.06 120.40 123.69 2h3n s VAL 64 Ca 0.17 -0.22 -0.18 0.00 0.00 0.00 0.00 61.98 61.75 2h3n s VAL 64 Cb -0.08 -3.72 -0.09 0.00 0.00 0.00 0.00 36.38 32.49 2h3n s VAL 64 CO 0.21 -0.01 0.47 -2.65 0.00 0.00 0.00 175.10 173.12 2h3n n PRO 65 N 5.11 0.46 0.30 2.72 -0.02 -1.26 -4.73 135.00 137.58 2h3n n PRO 65 Ca -0.13 0.18 0.20 0.00 -2.02 0.00 0.00 63.50 61.73 2h3n n PRO 65 Cb 0.50 -1.65 0.90 0.00 -0.02 0.00 0.00 33.50 33.23 2h3n n PRO 65 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 2h3n h PRO 66 N 0.19 0.00 0.00 0.52 0.11 -2.00 -2.35 132.00 128.47 2h3n h PRO 66 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 2h3n h PRO 66 Cb 1.40 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.51 2h3n h PRO 66 CO 0.46 0.00 0.00 2.89 -0.21 0.00 0.00 178.00 181.14 2h3n n ARG 67 N -3.07 0.08 -3.65 1.05 1.85 -1.26 -4.24 116.66 107.41 2h3n n ARG 67 Ca -0.01 0.51 -0.36 0.00 -1.00 0.00 0.00 57.85 56.99 2h3n n ARG 67 Cb 0.21 -1.72 -0.09 0.00 -1.05 0.00 0.00 32.46 29.80 2h3n n ARG 67 CO 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 177.63 177.56 2h3n s PHE 68 N -3.25 3.33 -0.10 2.89 0.40 -0.89 -2.24 117.98 118.11 2h3n s PHE 68 Ca 0.00 0.25 -0.24 0.00 -0.60 0.00 0.00 56.93 56.35 2h3n s PHE 68 Cb 0.05 -2.27 0.06 0.00 0.51 0.00 0.00 43.02 41.36 2h3n s PHE 68 CO 0.16 0.08 0.57 -1.54 0.70 0.00 0.00 175.22 175.19 2h3n s SER 69 N 1.00 -0.55 0.45 1.36 1.04 -0.59 -4.95 113.70 111.46 2h3n s SER 69 Ca 0.08 0.76 0.07 0.00 0.48 0.00 0.00 55.95 57.34 2h3n s SER 69 Cb -0.13 0.73 -0.01 0.00 0.10 0.00 0.00 66.02 66.71 2h3n s SER 69 CO 0.04 -0.43 0.32 -0.83 0.98 0.00 0.00 173.24 173.32 2h3n s GLY 70 N -0.68 2.27 0.00 7.32 0.00 -1.26 -0.31 107.32 114.66 2h3n s GLY 70 Ca -0.08 -1.76 0.00 0.00 0.00 0.00 0.00 44.72 42.88 2h3n s GLY 70 CO 0.06 -1.84 0.00 -1.14 0.00 0.00 0.00 173.10 170.18 2h3n n SER 71 N -1.52 0.00 -3.60 1.64 3.41 -0.95 -4.96 113.62 107.63 2h3n n SER 71 Ca 0.01 -0.55 -0.12 0.00 -0.26 0.00 0.00 58.87 57.94 2h3n n SER 71 Cb 0.63 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.53 2h3n n SER 71 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 2h3n s LYS 72 N -0.65 1.03 -0.49 4.33 1.02 -1.26 -2.32 119.74 121.40 2h3n s LYS 72 Ca 0.00 -0.44 0.03 0.00 0.02 0.00 0.00 55.97 55.59 2h3n s LYS 72 Cb 0.00 0.46 0.15 0.00 -0.52 0.00 0.00 37.83 37.93 2h3n s LYS 72 CO 0.00 -0.39 0.33 0.34 -0.92 0.00 0.00 175.35 174.71 2h3n s ASP 73 N -2.30 3.21 0.47 2.83 -1.08 -0.87 -4.98 116.67 113.94 2h3n s ASP 73 Ca -0.02 -3.03 0.13 0.00 -0.52 0.00 0.00 52.55 49.10 2h3n s ASP 73 Cb 0.00 -0.96 1.09 0.00 -1.46 0.00 0.00 42.92 41.60 2h3n s ASP 73 CO -0.06 -0.20 2.10 0.58 0.52 0.00 0.00 175.17 178.11 2h3n h VAL 74 N 4.84 1.03 -0.78 1.11 2.07 -1.96 -0.58 116.25 121.98 2h3n h VAL 74 Ca 0.12 -0.09 -0.05 0.00 0.82 0.00 0.00 66.70 67.50 2h3n h VAL 74 Cb 0.88 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 31.37 2h3n h VAL 74 CO 0.49 0.05 0.31 0.00 0.02 0.00 0.00 177.57 178.43 2h3n h ALA 75 N 1.87 1.07 -0.14 1.67 0.00 -1.95 -2.69 119.26 119.08 2h3n h ALA 75 Ca 0.09 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.80 2h3n h ALA 75 Cb 0.04 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.53 2h3n h ALA 75 CO -0.02 0.66 0.00 0.54 0.00 0.00 0.00 179.25 180.43 2h3n n ARG 76 N -4.28 1.93 -2.93 0.00 1.74 -0.51 -4.94 116.66 107.67 2h3n n ARG 76 Ca 0.07 -1.38 -0.22 0.00 -0.77 0.00 0.00 57.85 55.55 2h3n n ARG 76 Cb 0.19 -1.45 0.03 0.00 -1.02 0.00 0.00 32.46 30.21 2h3n n ARG 76 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 2h3n n ASN 77 N 0.62 -6.16 -4.65 0.55 5.15 -0.34 -4.86 115.26 105.57 2h3n n ASN 77 Ca 0.17 -0.25 -0.32 0.00 -0.60 0.00 0.00 54.58 53.58 2h3n n ASN 77 Cb 0.42 -4.99 -0.09 0.00 -0.53 0.00 0.00 39.78 34.59 2h3n n ASN 77 CO 0.00 0.00 0.00 -0.13 1.40 0.00 0.00 177.26 178.53 2h3n s ARG 78 N -5.61 2.62 -0.07 1.20 0.52 -0.81 -2.14 118.95 114.65 2h3n s ARG 78 Ca 0.26 -0.73 0.03 0.00 -0.52 0.00 0.00 55.73 54.77 2h3n s ARG 78 Cb -0.12 -2.57 -0.02 0.00 0.52 0.00 0.00 34.95 32.77 2h3n s ARG 78 CO 0.32 0.59 -0.14 0.20 0.02 0.00 0.00 175.30 176.30 2h3n s GLY 79 N -1.77 1.54 -0.02 -3.53 0.00 0.80 -2.06 107.32 102.29 2h3n s GLY 79 Ca 0.21 -0.95 0.07 0.00 0.00 0.00 0.00 44.72 44.05 2h3n s GLY 79 CO 0.12 -0.62 -0.24 -0.19 0.00 0.00 0.00 173.10 172.17 2h3n s TYR 80 N -0.46 2.14 -0.23 1.90 4.12 -0.98 -1.20 117.35 122.63 2h3n s TYR 80 Ca 0.06 -0.40 0.01 0.00 0.02 0.00 0.00 57.07 56.75 2h3n s TYR 80 Cb -0.12 -1.38 0.06 0.00 -1.52 0.00 0.00 41.96 39.00 2h3n s TYR 80 CO 0.02 -0.03 -0.07 -1.17 0.02 0.00 0.00 175.55 174.32 2h3n s LEU 81 N -0.58 2.64 -0.13 -1.29 0.20 -0.88 -2.24 118.68 116.40 2h3n s LEU 81 Ca 0.09 -1.17 -0.06 0.00 0.69 0.00 0.00 54.13 53.69 2h3n s LEU 81 Cb -0.09 -1.23 -0.04 0.00 -0.43 0.00 0.00 46.19 44.40 2h3n s LEU 81 CO -0.01 -0.22 0.09 -0.44 -0.29 0.00 0.00 176.35 175.48 2h3n s SER 82 N 1.36 5.92 -0.16 3.68 0.01 0.58 -0.37 113.70 124.71 2h3n s SER 82 Ca -0.06 0.29 -0.02 0.00 1.31 0.00 0.00 55.95 57.47 2h3n s SER 82 Cb -0.19 -1.89 0.05 0.00 0.21 0.00 0.00 66.02 64.20 2h3n s SER 82 CO -0.06 0.34 0.01 -0.63 0.41 0.00 0.00 173.24 173.30 2h3n s ILE 83 N -0.60 0.59 0.33 1.44 1.01 -0.28 -1.55 121.20 122.13 2h3n s ILE 83 Ca 0.12 -0.39 0.08 0.00 0.00 0.00 0.00 60.65 60.46 2h3n s ILE 83 Cb -0.12 -0.94 -0.03 0.00 0.01 0.00 0.00 42.46 41.38 2h3n s ILE 83 CO 0.02 -0.02 0.26 -0.94 0.00 0.00 0.00 174.94 174.26 2h3n s SER 84 N 1.85 5.24 -1.22 3.58 1.04 -0.95 -1.44 113.70 121.80 2h3n s SER 84 Ca 0.01 -0.50 0.00 0.00 0.48 0.00 0.00 55.95 55.94 2h3n s SER 84 Cb -0.15 -0.99 0.00 0.00 0.10 0.00 0.00 66.02 64.97 2h3n s SER 84 CO -0.07 -0.31 0.00 -0.62 0.98 0.00 0.00 173.24 173.22 2h3n n GLU 85 N -1.32 -1.12 -1.32 4.02 -0.58 -0.82 -4.83 120.64 114.66 2h3n n GLU 85 Ca -0.03 0.70 -0.52 0.00 -0.42 0.00 0.00 57.16 56.90 2h3n n GLU 85 Cb 0.60 -4.98 -0.07 0.00 -0.57 0.00 0.00 31.44 26.42 2h3n n GLU 85 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 2h3n n LEU 86 N -2.01 0.34 -4.43 -4.62 7.94 -0.39 -4.42 117.00 109.42 2h3n n LEU 86 Ca -0.17 0.98 -0.22 0.00 -1.11 0.00 0.00 56.01 55.49 2h3n n LEU 86 Cb 0.62 -0.76 -0.10 0.00 0.53 0.00 0.00 43.42 43.71 2h3n n LEU 86 CO 0.20 -1.28 -0.40 -1.10 -1.11 0.00 0.00 177.39 173.69 2h3n s GLN 87 N 0.86 1.55 0.23 1.96 -0.21 -1.26 0.50 119.66 123.29 2h3n s GLN 87 Ca 0.80 -1.76 -0.06 0.00 0.02 0.00 0.00 55.36 54.36 2h3n s GLN 87 Cb -1.12 -1.29 0.36 0.00 1.00 0.00 0.00 33.01 31.96 2h3n s GLN 87 CO 0.55 0.12 1.77 -1.35 -2.12 0.00 0.00 175.29 174.26 2h3n h PRO 88 N 2.31 0.55 -0.01 2.91 0.11 -2.00 0.03 132.00 135.90 2h3n h PRO 88 Ca -0.40 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.68 2h3n h PRO 88 Cb 1.24 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 32.22 2h3n h PRO 88 CO 0.65 0.37 0.12 0.93 -0.21 0.00 0.00 178.00 179.86 2h3n h GLU 89 N 0.57 0.00 0.00 1.05 3.07 -2.01 0.48 114.58 117.74 2h3n h GLU 89 Ca 0.36 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.22 2h3n h GLU 89 Cb 0.43 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.34 2h3n h GLU 89 CO -0.30 0.00 0.00 -0.44 -1.40 0.00 0.00 179.01 176.87 2h3n h ASP 90 N 0.00 0.00 -2.50 1.42 3.32 -1.39 -3.43 116.42 113.84 2h3n h ASP 90 Ca 0.01 0.00 -0.56 0.00 0.02 0.00 0.00 57.03 56.49 2h3n h ASP 90 Cb 0.24 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.78 2h3n h ASP 90 CO -0.00 0.00 1.23 -0.70 -1.72 0.00 0.00 179.24 178.05 2h3n s GLU 91 N -3.37 3.75 -0.07 3.56 2.12 0.16 -4.86 118.70 119.99 2h3n s GLU 91 Ca 0.04 1.99 -0.28 0.00 0.36 0.00 0.00 54.97 57.08 2h3n s GLU 91 Cb 0.09 -4.14 0.09 0.00 0.26 0.00 0.00 34.13 30.44 2h3n s GLU 91 CO 0.43 -1.37 1.24 0.00 -0.54 0.00 0.00 175.26 175.02 2h3n n ALA 92 N 8.89 -3.56 -2.33 6.30 0.00 -1.26 -4.92 120.51 123.63 2h3n n ALA 92 Ca 0.21 -0.69 -0.36 0.00 0.00 0.00 0.00 53.44 52.60 2h3n n ALA 92 Cb 0.44 0.04 -0.06 0.00 0.00 0.00 0.00 19.45 19.88 2h3n n ALA 92 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 2h3n s MET 93 N -2.00 4.03 -0.09 0.00 -1.94 -0.72 -4.92 119.30 113.65 2h3n s MET 93 Ca 0.30 0.55 0.02 0.00 -1.71 0.00 0.00 55.69 54.85 2h3n s MET 93 Cb -0.00 -2.98 0.01 0.00 2.01 0.00 0.00 34.83 33.87 2h3n s MET 93 CO -0.02 0.50 -0.14 0.71 -0.01 0.00 0.00 175.02 176.06 2h3n s TYR 94 N -1.41 1.76 -0.04 -0.03 1.51 -1.26 -1.38 117.35 116.50 2h3n s TYR 94 Ca 0.37 -0.75 0.05 0.00 -1.01 0.00 0.00 57.07 55.73 2h3n s TYR 94 Cb -0.16 -1.28 -0.02 0.00 -0.11 0.00 0.00 41.96 40.39 2h3n s TYR 94 CO 0.19 -0.39 -0.19 0.71 -1.11 0.00 0.00 175.55 174.76 2h3n s TYR 95 N 0.85 2.55 0.22 2.71 1.51 -0.25 -4.95 117.35 119.99 2h3n s TYR 95 Ca -0.10 -0.31 0.07 0.00 -1.01 0.00 0.00 57.07 55.72 2h3n s TYR 95 Cb -0.15 -1.58 -0.04 0.00 -0.11 0.00 0.00 41.96 40.07 2h3n s TYR 95 CO 0.01 0.07 0.08 0.00 -1.11 0.00 0.00 175.55 174.60 2h3n s ALA 97 N -2.01 -0.92 0.07 0.00 0.00 -0.11 -4.95 121.76 113.84 2h3n s ALA 97 Ca 0.31 0.48 0.04 0.00 0.00 0.00 0.00 51.96 52.78 2h3n s ALA 97 Cb -0.08 0.05 -0.04 0.00 0.00 0.00 0.00 23.12 23.04 2h3n s ALA 97 CO 0.22 -0.27 0.04 1.41 0.00 0.00 0.00 175.76 177.15 2h3n s MET 98 N -1.27 2.74 0.00 0.00 1.75 -1.26 -0.23 119.30 121.03 2h3n s MET 98 Ca -0.13 -0.74 0.00 0.00 -1.25 0.00 0.00 55.69 53.57 2h3n s MET 98 Cb -0.04 -2.65 0.00 0.00 2.84 0.00 0.00 34.83 34.98 2h3n s MET 98 CO 0.05 0.56 0.00 0.41 -0.65 0.00 0.00 175.02 175.39